Ammonium thiocyanate
- Iupac Name:azanium;thiocyanate
- CAS No.: 1762-95-4
- Molecular Weight:76.117
- Modify Date.: 2022-02-23 10:43
- Introduction: Ammonium thiocyanate is a colorless crystalline solid. Ammonium thiocyanate is soluble in water. The primary hazard is the threat posed to the environment. Immediate steps should be taken to limit its spread to the environment. Ammonium thiocyanate is used in chemical analysis, in photography, as a fertilizer, and for many other uses.
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1. Names and Identifiers
- 1.1 Name
- Ammonium thiocyanate
- 1.2 Synonyms
Ammonium cyanide sulfide (NH4CNS) Ammonium isothiocyanate Ammonium rhodanate Ammonium rhodanide Ammonium sulfocyanate Ammonium sulfocyanide Ammonium Thiocyanacte AMMONIUM THIOCYANATE EXTRA PURE Ammonium Thiocyanate, Crystal, Reagent Ammonium Thiocynate Amthio Rhodanid Rhodanine, ammonium salt Thiocyanates THIOCYANIC ACID Thiocyanic acid ammonium salt Thiocyanic acid, ammonium salt Thiocyanic acid, ammonium salt (1:1) Thiocyanic acid,compounds,ammonium salt TRANS-AID Usaf ek-p-433 Weedazol tl
- 1.3 CAS No.
- 1762-95-4
- 1.4 CID
- 15666
- 1.5 EINECS(EC#)
- 217-175-6
- 1.6 Molecular Formula
- CH4N2S (isomer)
- 1.7 Inchi
- InChI=1S/CHNS.H3N/c2-1-3;/h3H;1H3
- 1.8 InChkey
- SOIFLUNRINLCBN-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C(#N)[S-].[NH4+]
- 1.10 Isomers Smiles
- C(#N)[S-].[NH4+]
2. Properties
- 3.1 Density
- 1.3
- 3.1 Melting point
- 149.6 deg C
- 3.1 Boiling point
- 320° F (USCG, 1999)
- 3.1 Refractive index
- 1.5300 (estimate)
- 3.1 Flash Point
- 190℃
- 3.1 Vapour pressure
- <1 hPa (20 °C)
- 3.1 PSA
- 65.83000
- 3.1 logP
- 0.72118
- 3.1 Solubility
- 163G/100ML(20oC)
- 3.2 Appearance
- colourless or white crystals or powder
- 3.3 Storage
- Hygroscopic. Light Sensitive. Ambient temperatures.
- 3.4 Chemical Properties
- It is colorless monoclinic flake or columnar crystals. It is shiny. It is easily soluble in water, ethanol, ammonia, acetone, pyridine and liquid sulfur dioxide.
- 3.5 Color/Form
- clear colorless or white
- 3.6 Odor
- Odorless
- 3.7 PH
- 4.8-5.8 (50g/l, H2O, 20℃)
- 3.8 Water Solubility
- 163 g/100 mL (20 oC)
- 3.9 Stability
- Stable. Incompatible with strong acids, strong oxidizing agents. Forms explosive mixtures with lead nitrate.
- 3.10 StorageTemp
- Store at RT.
3. Use and Manufacturing
- 4.1 Definition
- ammonium thiocyanate: A colourless, soluble crystalline compound,NH4NCS. It is made by theaction of hydrogen cyanide on ammoniumsulphide or from ammoniaand carbon disulphide in ethanol. Onheating, it turns into its isomerthiourea, SC(NH2)2. Its solutions givea characteristic blood-red colour withiron(III) compounds and so are employedas a test for ferric iron. Ammoniumthiocyanate is used as arapid fixative in photography and asan ingredient in making explosives.
- 4.2 General Description
- Ammonium thiocyanate is a colorless crystalline solid. Ammonium thiocyanate is soluble in water. The primary hazard is the threat posed to the environment. Immediate steps should be taken to limit its spread to the environment. Ammonium thiocyanate is used in chemical analysis, in photography, as a fertilizer, and for many other uses.
- 4.3 Potential Exposure
- It has many uses in making matches,fabric processing; metals processing; chemical manufacturing,electroplating; zinc coating; liquid rocket propellents,fabric dyeing, polymerization catalyst, in photography.Used as a laboratory chemical. May be used as an agriculturalchemical: herbicides, weed killers, defoliants.
- 4.4 Produe Method
- Ammonium thiocyanate (plus ammonium sulfide) [CAS: 12135-76-1] may be made by reaction of ammonia and carbon disulfide, a reaction which probably accounts for the presence of ammonium thiocyanate in the products of the destructive distillation of coal. This reaction corresponds to the formation of ammonium cyanate from ammonia and carbon dioxide.
- 4.5 Purification Methods
- Crystallise it three times from dilute HClO4 to give material optically transparent at wavelengths longer than 270nm. It has also been crystallised from absolute MeOH or from acetonitrile.
- 4.6 Shipping
- UN2672 Ammonia solutions, relative densitybetween 0.880 and 0.957 at 15 C in water, with . 10 %but not . 35 % ammonia, Hazard class: 8; Labels: 8-Corrosive material. UN3082 Environmentally hazardoussubstances, liquid, n.o.s., Hazard class: 9; Labels: 9-Miscellaneous hazardous material, Technical NameRequired. UN3077 Environmentally hazardous substances,solid, n.o.s., Hazard class: 9; Labels: 9-Miscellaneoushazardous material, Technical Name Required.
- 4.7 Usage
- It can be used as dyes and the polymerization catalysts for organic synthesis. It can also be used as pesticides of weeding and defoliants as well as antibiotics separation. It can also be used as the raw material for the manufacturing of cyanide and thiourea. It can be used as the auxiliary materials of the manufacturing of hydrogen peroxide. It can also be also used in dyes, organic synthesis, pesticides, pharmaceuticals, etc. It can also be used for zinc coating, dyeing spreading agent and electroplating additives.It can be used as reagents for the analysis as well as for the separation of antibiotics.It can be used for the verification and determination of trace iron and determination of silver and mercury. It can also be used as polymerization catalyst, for the separation of antibiotics, for pesticides content analysis, water analysis, and preparation of thiocyanate standard solution.
4. Safety and Handling
- 5.1 Hazard Codes
- Xn
- 5.1 Risk Statements
- R20/21/22;R32;R52/53
- 5.1 Safety Statements
- S13;S61
- 5.1 Exposure Standards and Regulations
- Ammonium thiocyanate is an indirect food additive for use only as a component of adhesives. [21 CFR 175.105;
- 5.2 Packing Group
- Z01
- 5.2 Fire Hazard
- Special Hazards of Combustion Products: Decomposes to form ammonia, hydrogen sulfide, and hydrogen cyanide. Oxides of nitrogen may also form. All of these products are toxic.
- 5.3 Other Preventative Measures
- If material not on fire and not involved in fire: Keep material out of water sources and sewers. Build dikes to contain flow as necessary.
Personnel protection: Keep upwind. ... Avoid breathing vapors. Wash away any material which may have contacted the body with copious amounts of water or soap and water.
SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
- 5.4 Cleanup Methods
- A waste solution containing ammonium thiocyanate from a coke oven is sprayed into a combustion furnace and converted to gypsum by air oxidation.
Environmental considerations: Water spill: Neutralize with dilute acid or removable strong acid. Add calcium hypochlorite. Use mechanical dredges or lifts to remove immobilized masses of pollutants and precipitates.
Environmental considerations: Land spill: Dig a pit, pond, lagoon, or holding area to contain liquid or solid material. /SRP: If time permits, pits, ponds, lagoons, soak holes, or holding areas should be contained with a flexible impermeable membrane liner./ Cover solids with a plastic sheet to prevent dissolving in rain or fire fighting water.
Remove slowly into a large container of water. Add soda ash slightly by stirring. After 24 hr, decant or siphon into another container. Neutralize with 6M-HCl.
- 5.5 DisposalMethods
- SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material=s impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
- 5.6 RIDADR
- 9092
- 5.6 Fire Fighting Procedures
- Extinguish with water.
If material on fire or involved in fire: Extingiush fire using agent suitable for type of surrounding fire. (Material itself does not burn or burns with difficulty.)
/During fire fighting/ wear goggles and self-contained breathing apparatus.
- 5.7 FirePotential
- Solid may be combustible; soln is not flammable.
- 5.8 Safety Profile
- Poison by ingestion andintraperitoneal routes. Human systemiceffects by ingestion: hallucinations anddistorted perceptions, nausea or vomiting,and other gastrointestinal effects. See alsoTHIOCYANATES. When heated todecomposition it emits toxic fumes of NH3,NOx, SO,, and CN-. Incompatible withKClO3 and mixtures with Pb(NO3)2.
- 5.9 Formulations/Preparations
- GRADES: Technical; CP; 50 to 60 % solution.
Usual grade is 98-99% pure.
Grades or Purity: Reagent; Technical, 50-65% soln in water
Amitrole-T (union carbide); radazone TL was a mixture of amitrole and ammonium thiocyanate
A technical crystal of 98% minimum assay with approximately 2 wt % maximum of water content is commercially available, as well as a 50-55 wt % aqueous solution. The latter is the predominant product.
Commercial products are 50-60% solution.
Rhodanid
TRANS-AID
USAF EK-P-433
AMTHIO
- 5.10 Incompatibilities
- Incompatible with oxidizers (chlorates,nitrates, peroxides, permanganates, perchlorates, chlorine,bromine, fluorine, etc.); contact may cause fires or explosions.Keep away from alkaline materials, strong bases,strong acids, oxoacids, epoxides. Acts as an acid; incompatiblewith lead nitrate, chlorates, nitric acid, acid, acidfumes. In the presence of moisture, this chemical is corrosiveto brass, copper, iron. Ammonium thiocyanate liquorcan release ammonia vapors if mixed with a chemical baseor with an acid. Violent or explosive reactions haveoccurred when thiocyanates are mixed with oxidizingagents . Nitric acid violently oxidized athiocyanate solution . An explosionof guanidine nitrate demolished an autoclave built to withstand50 atmospheres, in which it was being made fromammonium thiocyanate and lead nitrate .
- 5.11 WGK Germany
- 1
- 5.11 RTECS
- XK7875000
- 5.11 Protective Equipment and Clothing
- Rubber or plastic gloves; rubber or plastic apron; standard goggles
Personnel protection: ... Wear boots, protective gloves, and goggles.
- 5.12 Reactivities and Incompatibilities
- Incompatibilities: KClO3 and mixtures with Pb(NO3)2
- 5.13 Report
-
Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.
- 5.14 Skin, Eye, and Respiratory Irritations
- Inhalation of dust causes irritation of nose and throat. ... Dust irritates eyes.
- 5.15 Safety
-
Hazard Codes:?
Xn,
Xi
Risk Statements: 20/21/22-32-52/53-36/37/38?
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.?
R32:Contact with acid liberates very toxic gas.?
R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 13-61-36/37-36-26?
S13:Keep away from food, drink and animal foodstuffs.?
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.?
S36/37:Wear suitable protective clothing and gloves.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
RIDADR: 9092
WGK Germany: 1
RTECS: XK7875000
F: 3
HS Code: 28380000
Poison by ingestion and intraperitoneal routes. Human systemic effects by ingestion: hallucinations and distorted perceptions, nausea or vomiting, and other gastrointestinal effects. See also THIOCYANATES. When heated to decomposition it emits toxic fumes of NH3, NOx, SOx, and CN?. Incompatible with KClO3 and mixtures with Pb(NO3)2.
- 5.16 Sensitive
- Light Sensitive & Hygroscopic
- 5.17 Toxicity
-
1. |
??? |
orl-hmn TDLo:430?mg/kg:GIT,CNS
|
??? |
DAKMAJ ?? Deutsches Archiv fuer Klinische Medizin. 102 (1911),606. |
2. |
??? |
orl-rat LD50:750?mg/kg
|
??? |
GTPZAB ?? Gigiena Truda i Professionalnye Zabolevaniia. Labor Hygiene and Occupational Diseases. 30 (10)(1986),51. |
3. |
??? |
orl-mus LD50:500?mg/kg
|
??? |
GTPZAB ?? Gigiena Truda i Professionalnye Zabolevaniia. Labor Hygiene and Occupational Diseases. 30 (10)(1986),51. |
4. |
??? |
ipr-mus LDLo:500?mg/kg
|
??? |
NTIS** ?? National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD277-689 . |
5. |
??? |
orl-mus LD50:500?mg/kg
|
??? |
GTPZAB ?? Gigiena Truda i Professionalnye Zabolevaniia. Labor Hygiene and Occupational Diseases. 30 (10)(1986),51. |
6. |
??? |
ipr-mus LD50:500?mg/kg
|
??? |
NTIS** ?? National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD277-689 . |
7. |
??? |
orl-gpg LD50:500?mg/kg
|
??? |
GTPZAB ?? Gigiena Truda i Professionalnye Zabolevaniia. Labor Hygiene and Occupational Diseases. 30 (10)(1986),51. |
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Acute toxicity - Dermal, Category 4
Acute toxicity - Inhalation, Category 4
Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3
2.2 GHS label elements, including precautionary statements
Pictogram(s) | |
Signal word | Warning |
Hazard statement(s) | H302 Harmful if swallowed H312 Harmful in contact with skin H332 Harmful if inhaled H412 Harmful to aquatic life with long lasting effects |
Precautionary statement(s) | |
Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P273 Avoid release to the environment. |
Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. |
Storage | none |
Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
7. Other Information
- 7.0 Merck
- 14,561
- 7.1 BRN
- 3595135
- 7.2 Chemical Properties
- It is colorless monoclinic flake or columnar crystals. It is shiny. It is easily soluble in water, ethanol, ammonia, acetone, pyridine and liquid sulfur dioxide.
- 7.3 Uses
- It can be used as dyes and the polymerization catalysts for organic synthesis. It can also be used as pesticides of weeding and defoliants as well as antibiotics separation. It can also be used as the raw material for the manufacturing of cyanide and thiourea.
It can be used as the auxiliary materials of the manufacturing of hydrogen peroxide. It can also be also used in dyes, organic synthesis, pesticides, pharmaceuticals, etc.
It can also be used for zinc coating, dyeing spreading agent and electroplating additives.
It can be used as reagents for the analysis as well as for the separation of antibiotics.
It can be used for the verification and determination of trace iron and determination of silver and mercury. It can also be used as polymerization catalyst, for the separation of antibiotics, for pesticides content analysis, water analysis, and preparation of thiocyanate standard solution.
- 7.4 Category
- toxic substances
- 7.5 Toxicity grading
- highly toxic
- 7.6 Acute toxicity
- oral-rat LD50: 750 mg/kg; Oral-Mouse LD50: 500 mg/kg
- 7.7 Flammability and hazard characteristics
- upon heating, it produces toxic nitrogen oxides, sulfur oxides, cyanide and ammonia fumes
- 7.8 Storage characteristics
- Treasury: ventilation, low-temperature and dry; store it separately from potassium perchlorate
- 7.9 Chemical Properties
- colourless or white crystals or powder
- 7.10 Extinguishing agent
- Dry powder, foam, sand, carbon dioxide, water mist
- 7.11 Uses
- Applied in the formation of novel two-dimensional Cd-SCN coordination solids with unusual and tailorable, checkerboard- or herringbone-patterned structures these structures are important steps toward technologically useful materials.1
- 7.12 Uses
- Used as a determination of iron, mercury, and silver.
- 7.13 Uses
- In matches; double-dyeing fabrics; photography; improving and increasing strength of silks weighted with tin salts; producing grayish-black coating on Zn; manufacture of transparent artificial resins, thiourea; in pesticides. Detection and determination of small quantities of Fe; determination of Ag, Hg, etc.
- 7.14 Professional standards
- STEL 5 mg/m3
- 7.15 General Description
- Ammonium thiocyanate is a colorless crystalline solid. Ammonium thiocyanate is soluble in water. The primary hazard is the threat posed to the environment. Immediate steps should be taken to limit its spread to the environment. Ammonium thiocyanate is used in chemical analysis, in photography, as a fertilizer, and for many other uses.
- 7.16 Air & Water Reactions
- Water soluble.
- 7.17 Reactivity Profile
- Ammonium thiocyanate can release ammonia vapors if mixed with a chemical base or with an acid. Violent or explosive reactions have occurred when thiocyanates are mixed with oxidizing agents (such as chlorates(potassium chlorate), nitrates, nitric acid, and peroxides). Nitric acid violently oxidized a thiocyanate solution [Bretherick 1979 p. 121]. An explosion of guanidine nitrate demolished an autoclave built to withstand 50 atmospheres, in which Ammonium thiocyanate was being made from Ammonium thiocyanate and lead nitrate [C. Angew. Chem. 49:23 1936].
- 7.18 Health Hazard
- Inhalation of dust causes irritation of nose and throat. Ingestion causes dizziness, cramps, nervous disturbances. Dust irritates eyes. Can be absorbed through skin; prolonged contact may produce various skin eruptions, dizziness, cramps, nausea, and mild to severe disturbance of the nervous system.
- 7.19 Fire Hazard
- Special Hazards of Combustion Products: Decomposes to form ammonia, hydrogen sulfide, and hydrogen cyanide. Oxides of nitrogen may also form. All of these products are toxic.
- 7.20 Safety Profile
- Poison by ingestion and intraperitoneal routes. Human systemic effects by ingestion: hallucinations and distorted perceptions, nausea or vomiting, and other gastrointestinal effects. See also THIOCYANATES. When heated to decomposition it emits toxic fumes of NH3, NOx, SO,, and CN-. Incompatible with KClO3 and mixtures with Pb(NO3)2.
- 7.21 Potential Exposure
- It has many uses in making matches, fabric processing; metals processing; chemical manufacturing, electroplating; zinc coating; liquid rocket propellents, fabric dyeing, polymerization catalyst, in photography. Used as a laboratory chemical. May be used as an agricultural chemical: herbicides, weed killers, defoliants.
- 7.22 First aid
- Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Do not use mouth-to-mouth method if victim ingested or inhaled the substance; give artificial respiration with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. For minor skin contact, avoid spreading material on unaffected skin. Keep victim warm and quiet. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves. Medical observation is recommended for 24 to 48 hours after breathing overexposure, as pulmonary edema may be delayed. As first aid for pulmonary edema, a doctor or authorized paramedic may consider administering a drug or other inhalation therapy.
- 7.23 Shipping
- UN2672 Ammonia solutions, relative density between 0.880 and 0.957 at 15 C in water, with . 10 % but not . 35 % ammonia, Hazard class: 8; Labels: 8- Corrosive material. UN3082 Environmentally hazardous substances, liquid, n.o.s., Hazard class: 9; Labels: 9- Miscellaneous hazardous material, Technical Name Required. UN3077 Environmentally hazardous substances, solid, n.o.s., Hazard class: 9; Labels: 9-Miscellaneous hazardous material, Technical Name Required.
- 7.24 Purification Methods
- Crystallise it three times from dilute HClO4 to give material optically transparent at wavelengths longer than 270nm. It has also been crystallised from absolute MeOH or from acetonitrile.
- 7.25 Incompatibilities
- Incompatible with oxidizers (chlorates, nitrates, peroxides, permanganates, perchlorates, chlorine, bromine, fluorine, etc.); contact may cause fires or explosions. Keep away from alkaline materials, strong bases, strong acids, oxoacids, epoxides. Acts as an acid; incompatible with lead nitrate, chlorates, nitric acid, acid, acid fumes. In the presence of moisture, this chemical is corrosive to brass, copper, iron. Ammonium thiocyanate liquor can release ammonia vapors if mixed with a chemical base or with an acid. Violent or explosive reactions have occurred when thiocyanates are mixed with oxidizing agents . Nitric acid violently oxidized a thiocyanate solution . An explosion of guanidine nitrate demolished an autoclave built to withstand 50 atmospheres, in which it was being made from ammonium thiocyanate and lead nitrate .
- 7.26 Usage
- Ammonium thiocyanate has many uses in manufacturing chemicals such as metal thiocyanates [CuSCN, Ca(SCN)2, NaSCN, KSCN] and in a number of pharmaceuticals. It is used in freezing solutions, pickling, printing, and as a corrosion inhibitor against acid gases. It is used in the photography industry as a stabilizer or an accelerator. It is also used in fertilizers, fabric dyeing, zinc coating, electroplating and as a separator of zirconium and hafnium as well as gold and iron. It is also used in analytical chemistry for titrimetric analysis and to determine the iron content by colorimetry in soft drinks.
- 7.27 Usage
- Ammonium thiocyanate has many uses in manufacturing chemicals such as metal thiocyanates [CuSCN, Ca(SCN)2, NaSCN, KSCN], and in a number of pharmaceuticals. It is used in freezing solutions, pickling, printing, and corrosion inhibitor against acid gases. It is used in photography industry as a stabilizer or accelerator. Used in fertilizers, fabric dyeing, zinc coating, electroplating, and as a separator of Zr and Hf, also Au and Fe.
- 7.28 Waste Disposal
- Consult with environmental regulatory agencies for guidance on acceptable disposal practices. Generators of waste containing this contaminant (≥100 kg/mo) must conform with EPA regulations governing storage, transportation, treatment, and waste disposal. Slowly add to large container of water. Stir in slight excess of soda ash. Decant or siphon liquid from sludge, neutralize with HCl and flush to sewer. Sludge may be landfilled.
8. Computational chemical data
- Molecular Weight: 76.117g/mol
- Molecular Formula: CH4N2S
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 76.00951931
- Monoisotopic Mass: 76.00951931
- Complexity: 31.3
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 25.8
- Heavy Atom Count: 4
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 2
- CACTVS Substructure Key Fingerprint: AAADcYADAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAQQAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10. Realated Product Infomation