Benzyltrimethylammonium chloride
- Iupac Name：benzyl(trimethyl)azanium chloride
- CAS No.: 56-93-9
- Molecular Weight：185.69374
- Modify Date.: 2022-11-10 20:03
- Introduction: Light yellow liquid with a mild almond odor. May float or sink in water.
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1. Names and Identifiers
- 1.1 Name
- Benzyltrimethylammonium chloride
- 1.2 Synonyms
(+)-Benzotetramisole Benzenemethanaminium, N,N,N-trimethyl-, chloride (1:1) Benzenemethanaminium,N,N,N-trimethyl-,chloride Benzyl trimethyl ammonium chloride Benzyltrimethyl ammoniumchloride benzyltrimethyl-ammoniuchloride Benzyltrimethylammonium chlorid Benzyltrimethylammoniumchlori benzyltriMethylazaniuM chloride BTM BTMAC EINECS 200-300-3 MFCD00011782 N,N,N-Trimethyl(phenyl)methanaminium chloride n,n,n-trimethyl-benzenemethanaminiuchloride N,N,N-Trimethylbenzenemethanaminium chloride N-benzyl-N,N,N-trimethyl-ammonium chloride N-benzyltrimethylammonium chloride TMBAC Trimethylbenzylammonium chloride
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- 1.3 CAS No.
- 56-93-9
- 1.4 CID
- 5963
- 1.5 EINECS(EC#)
- 200-300-3
- 1.6 Molecular Formula
- C10H16ClN (isomer)
- 1.7 Inchi
- InChI=1S/C10H16N.ClH/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1
- 1.8 InChIkey
- KXHPPCXNWTUNSB-UHFFFAOYSA-M
- 1.9 Canonical Smiles
- C[N+](C)(C)CC1=CC=CC=C1.[Cl-]
- 1.10 Isomers Smiles
- C[N+](C)(C)CC1=CC=CC=C1.[Cl-]
2. Properties
- 2.1 Density
- 1.044
- 2.1 Melting point
- 239℃ (dec.)
- 2.1 Boiling point
- >135 deg C (Some decomp)
- 2.1 Refractive index
- n20/D 1.479
- 2.1 Flash Point
-
- 2.1 Precise Quality
- 185.09700
- 2.1 PSA
- 0.00000
- 2.1 logP
- -1.10320
- 2.1 Solubility
- 800g/l
- 2.2 Appearance
- white to light yellow crystal powder
- 2.3 Storage
- Hygroscopic. Ambient temperatures.
- 2.4 Chemical Properties
- white to light yellow crystal powde
- 2.5 Color/Form
- CRYSTALLIZED FROM ACETONE
Colorless crystals
Light yellow, liquid (@ 15 deg C and 1 atm)
- 2.6 Decomposition
- When heated to decomposition it emits very toxic fumes of /hydrogen chloride and nitrogen oxides/.
- 2.7 Odor
- Mild almond odor
- 2.8 PH
- 6-8 (100g/l, H2O, 20℃)
- 2.9 Water Solubility
- 800 g/L
- 2.10 Spectral Properties
- IR: 23636 (Sadtler Research Laboratories Prism Collection)
NMR: 14405 (Sadtler Research Laboratories Spectral Collection)
- 2.11 Stability
- Stable. Hygroscopic. Incompatible with strong oxidizing agents.
- 2.12 StorageTemp
- Store below +30°C.
3. Use and Manufacturing
- 3.1 General Description
- Light yellow liquid with a mild almond odor. May float or sink in water.
- 3.2 Purification Methods
- A 60% aqueous solution of the salt is evaporated to dryness under a vacuum on a steam bath, and then left in a vacuum desiccator containing a suitable drying agent. The solid residue is dissolved in a small volume of boiling absolute EtOH and precipitated by adding an equal volume of diethyl ether with cooling. After washing, the precipitate is dried under a vacuum [Karusch J Am Chem Soc 73 1246 1951]. [Beilstein 12 IV 2162.] Benzyltrimethylammonium chloride Preparation Products And Raw materials Raw materials
- 3.3 Usage
- Solvent for cellulose, gelling inhibitor in polyester resins, intermediate.
4. Safety and Handling
- 4.1 Hazard Codes
- Xn
- 4.1 Risk Statements
- R22;R36/38
- 4.1 Safety Statements
- S26;S37/39
- 4.1 Packing Group
- II
- 4.1 Octanol/Water Partition Coefficient
- log Kow = -2.17
- 4.2 Fire Hazard
- Special Hazards of Combustion Products: Toxic oxides of nitrogen and hydrochloric acid fumes may form in fire.
- 4.3 Other Preventative Measures
- 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.
- 4.4 Hazard Class
- 6.1
- 4.4 DisposalMethods
- SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
- 4.5 RIDADR
- HAZARD
- 4.5 Fire Fighting Procedures
- Wear goggles and self-contained breathing apparatus. Extinguish with dry chemical, foam or carbon dioxide. Water may be ineffective on fire.
- 4.6 Safety Profile
- Poison by ingestion. Combustible.When heated to decomposition it emits very toxic fumesof NH3, NOx, and Cl??.
- 4.7 Formulations/Preparations
- Grades: 60-62% aq soln.
Grades: 50-60% solution in water
- 4.8 WGK Germany
- 3
- 4.8 RTECS
- BO8400000
- 4.8 Protective Equipment and Clothing
- Liquid irritating to skin and eyes.
- 4.9 Report
-
Reported in EPA TSCA Inventory.
- 4.10 Skin, Eye, and Respiratory Irritations
- Liquid irritating to skin and eyes.
- 4.11 Safety
-
Hazard Codes:?Xn
Risk Statements: 22-36/38-36?
R22:Harmful if swallowed.?
R36/38:Irritating to eyes and skin.?
R36:Irritating to eyes.
Safety Statements: 26-37/39?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S37/39:Wear suitable gloves and eye/face protection.
RIDADR: UN 2811 6.1/PG 3
WGK Germany: 3
RTECS: BO8400000
F: 3
HS Code: 29239000
Poison by ingestion. Combustible. When heated to decomposition it emits very toxic fumes of NH3, NOx, and Cl?.
- 4.12 Sensitive
- Hygroscopic
- 4.13 Specification
-
?Benzyltrimethylammonium chloride (CAS NO.56-93-9) is also named as Ammonium, benzyltrimethyl-, chloride ; BTM ; Benzenemethanaminium, N,N,N-trimethyl-, chloride ; Benzyl trimethylammonium chloride ; CCRIS 4587 ; HSDB 4196 ; N,N,N-Trimethylbenzenemethanaminium chloride ; Tmbac .?Benzyltrimethylammonium chloride (CAS NO.56-93-9) is white to light yellow crystal powder. It is?soluble in water, ethanol and butanol and insoluble in ether?.?Benzyltrimethylammonium chloride can react with oxidizing materials. Toxic oxides of nitrogen and hydrochloric acid fumes may form in fire. Ingestion causes gastrointestinal disturbances. Contact with liquid irritates eyes and may irritate skin.
- 4.14 Toxicity
-
| 1. |
??? |
orl-rat LDLo:250?mg/kg
|
??? |
NCNSA6 ?? National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. 5 (1953),39. |
| 2. |
??? |
orl-mus LDLo:1600?mg/kg
|
??? |
JPMSAE ?? Journal of Pharmaceutical Sciences. 69 (1980),327. |
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5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 3
Acute toxicity - Dermal, Category 3
Acute toxicity - Inhalation, Category 4
Germ cell mutagenicity, Category 2
Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |   |
| Signal word | Danger |
| Hazard statement(s) | H301 Toxic if swallowed H311 Toxic in contact with skin H332 Harmful if inhaled H341 Suspected of causing genetic defects 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. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P273 Avoid release to the environment. |
| Response | P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P361+P364 Take off immediately all contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P308+P313 IF exposed or concerned: Get medical advice/ attention. |
| Storage | P405 Store locked up. |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
56-93-9Total: 5 Synthesis Route
9. Other Information
- 9.0 Usage
- Benzyltrimethylammonium chloride are Ccommercially important catalyst. Used in antistatic agent, detergent Sanitisers, softner for textiles and paper products, phase transfer catalyst.
- 9.1 BRN
- 3917255
- 9.2 Chemical Properties
- white to light yellow crystal powde
- 9.3 Uses
- Solvent for cellulose, gelling inhibitor in polyester resins, intermediate.
- 9.4 General Description
- Light yellow liquid with a mild almond odor. May float or sink in water.
- 9.5 Air & Water Reactions
- Water soluble.
- 9.6 Reactivity Profile
- Benzyltrimethylammonium chloride can react with oxidizing materials . Toxic oxides of nitrogen and hydrochloric acid fumes may form in fire [USCG, 1999].
- 9.7 Health Hazard
- Ingestion causes gastrointestinal disturbances. Contact with liquid irritates eyes and may irritate skin.
- 9.8 Fire Hazard
- Special Hazards of Combustion Products: Toxic oxides of nitrogen and hydrochloric acid fumes may form in fire.
- 9.9 Safety Profile
- Poison by ingestion. Combustible.When heated to decomposition it emits very toxic fumesof NH3, NOx, and Cl??.
- 9.10 Purification Methods
- A 60% aqueous solution of the salt is evaporated to dryness under a vacuum on a steam bath, and then left in a vacuum desiccator containing a suitable drying agent. The solid residue is dissolved in a small volume of boiling absolute EtOH and precipitated by adding an equal volume of diethyl ether with cooling. After washing, the precipitate is dried under a vacuum [Karusch J Am Chem Soc 73 1246 1951]. [Beilstein 12 IV 2162.]
10. Computational chemical data
- Molecular Weight: 185.69374g/mol
- Molecular Formula: C10H16ClN
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 185.0971272
- Monoisotopic Mass: 185.0971272
- Complexity: 107
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 0
- Heavy Atom Count: 12
- 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: AAADceByAAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAAAAAADADBGAQyAIMAAACAAiBCAACCAAAgAAAIiAAIBIgIICKAkRGEIAhggAAIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
11. Question & Answer
-
Benzyltrimethylammonium chloride, also known as Benzyltrimethylammonium chloride, is a white to pale yellow crystalline powder with strong hygroscopicity at room temperature and pressure. It is a quat..
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