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108-45-2 structure

1,3-Phenylenediamine

Iupac Name:benzene-1,3-diamine
CAS No.:108-45-2
EINECS(EC#): 203-584-7
Molecular Weight:108.14112
Molecular Formula:C6H8N2 (isomer)
1. Names and Identifiers
1.1 Synonyms

(3-aminophenyl)-amine 1,3 phenylene diamine 1,3 phenylenediamine 1,3-BENZENEDIAMINE 1,3-Benzenediamine, hydrochloride (1:2) 1,3-Diaminobenzene 1,3-DIAMINO-BENZENE 1,3-diaminobenzol 1,3-Diaminophenylene 1,3-phenylendiamine 1,3-phenylene diamine 1,3-Phenylenediamine 104091-EP2295415A1 104091-EP2302015A1 104091-EP2374895A1 108-45-2 3-$l^{1}-azanylaniline 3-Aminoaniline 3-Phenylenediamine 4-13-00-00079 (Beilstein Handbook Reference) 4-phenylenediamine dihydrochloride AB1003553 AC-11132 AC1L1PW3 AC1Q5288 AC1Q5289 AC1Q53EO ACMC-1BU4X ACT07283 AI3-52607 AJ-16254 AKOS000119108 AN-42881 ANW-15943 APCO 2330 AS06865 Benzene, 1,3-diamino- benzene-1,3-diamine BRN 0471357 C.I. 76025 C.I. Developer 11 C02454 CAS-108-45-2 CCRIS 1236 CHEBI:8092 CHEMBL1595914 CI Developer 11 CJ-02197 CTK0H4599 Developer 11 Developer C Developer H Developer M Direct Brown BR Direct Brown GG DSSTox_CID_1137 DSSTox_GSID_21137 DSSTox_RID_75968 DTXSID4021137 EC 203-584-7 EINECS 203-584-7 F0001-0170 FT-0080014 FT-0606740 FT-0673748 GS-6709 H423 HSDB 5384 I01-6360 InChI=1/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H KS-00000X9A KSC174K9T LS-463 m - Phenylenediamine m-Aminoaniline m-Benzenediamine MCULE-2875685579 m-Diaminobenzene meta-Aminoaniline meta-Benzenediamine meta-Diaminobenzene metaphenylene diamine meta-phenylene diamine Metaphenylenediamine meta-Phenylenediamine MFCD00007799 m-Fenylendiamin m-Fenylendiamin [Czech] mPDA m-Phenylene diamine m-Phenylenediamine m-phenylene-diamine m-Phenylenediamine [UN1673] [Keep away from food] m-Phenylenediamine [UN1673] [Keep away from food] m-Phenylenediamine(8CI) m-Phenylenediamine, 99+% m-Phenylenediamine, flake m-Phenylenediamine, flakes, 99% m-Phenylenediamine, purum, >=99.0% (T) m-Phenylenediamine, technical, >=98.0% (NT) N-butyl anhydride NCGC00091145-01 NCGC00091145-02 NCGC00091145-03 NCGC00091145-04 NCGC00254260-01 NCGC00259655-01 NS00005820 NSC 4776 NSC4776 NSC-4776 OE624J2447 P1892 P1911 Phenylenediamine, m Phenylenediamine, meta Phenylenediamine, meta- Q2410205 RP07966 RT 30H RTR-032628 SC-79068 SCHEMBL16054 ST24030102 STL194287 Tox21_202106 Tox21_300490 TR-032628 TRA0081623 UN-1673 (Related) UNII-OE624J2447 UNII-TJX894Z2PK component WZCQRUWWHSTZEM-UHFFFAOYSA-N W-108716 WLN: ZR CZ WZCQRUWWHSTZEM-UHFFFAOYSA-N ZB008244 ZINC164650

1.2 Inchi
InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2
1.3 InChkey
WZCQRUWWHSTZEM-UHFFFAOYSA-N
1.4 Canonical Smiles
C1=CC(=CC(=C1)N)N
1.5 Isomers Smiles
C1=CC(=CC(=C1)N)N
2. 3D Conformer
3. Properties
3.1 Appearance
Gray to white crystal Melting
3.2 Density
1.139
3.3 Melting Point
63-65℃
3.4 Boiling Point
282-284℃
3.5 Vapour
0.00321mmHg at 25°C
3.6 Refractive Index
1.6339
3.7 Flash Point
175℃
3.8 Solubility
350 g/L (25 oC)
3.9 Color/Form
WHITE CRYSTALS BECOMING RED ON EXPOSURE TO AIR
Colorless needles
RHOMBIC CRYSTALS FROM ALCOHOL
COLORLESS RHOMBIC NEEDLES
Dark oxidation products /are/ present in compound exposed to moist air.
3.10 Stability
Unstable in air
3.10 Stability
3.11 HS Code
29215119
3.12 Storage temp
Store in a tightly closed container. Store protected from light. Store in a cool, dry area away from incompatible substances.
3.13 Spectral properties
INDEX OF REFRACTION: 1.6339 AT 58 DEG C/D
MAX ABSORPTION (CYCLOHEXANE): 240 NM (LOG E= 3.85) SHOULDER; 293 NM (LOG E= 3.42)
IR: 6522 (Sadtler Research Laboratories Prism Collection)
UV: 1813 (Sadtler Research Laboratories Spectral Collection)
NMR: 458 (Varian Associates NMR Spectra Catalogue)
4. Safety and Handling
4.1 Hazard Codes
T
4.1 Risk Statements
R23/24/25;R36;R40;R43;R50/53
4.2 Safety Statements
S28;S36/37;S45;S60;S61
4.3 HazardClass
6.1
4.4 Safety
Hazard Codes:T,N
Risk Statements:23/24/25-36-43-50/53-68-40
23/24/25:Toxic by inhalation, in contact with skin and if swallowed
36:Irritating to the eyes
43:May cause sensitization by skin contact
50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment
68:Possible risk of irreversible effects
40:Limited evidence of a carcinogenic effect
Safety Statements:28-36/37-45-60-61-28A
28:After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer)
36/37:Wear suitable protective clothing and gloves
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
60:This material and/or its container must be disposed of as hazardous waste
61:Avoid release to the environment. Refer to special instructions safety data sheet
RIDADR:UN 1673 6.1/PG 3
WGK Germany:2
HazardClass:6.1
PackingGroup:III
HS Code:29215119
Hazardous Substances Data:108-45-2(Hazardous Substances Data)
4.5 PackingGroup
III
4.6 Sensitive
Air Sensitive
4.7 Skin, Eye, and Respiratory Irritations
STRONG IRRITANT TO SKIN. TOXIC BY ... INHALATION.
4.9 Transport
UN 1673
4.10 Fire Potential
FIRE POINT: 175 DEG C.
Combustible when exposed to heat or flame.
4.11 Formulations/Preparations
GRADES: TECHNICAL; 99% MIN PURITY.
4.12 DOT Emergency Guidelines
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Health: TOXIC; inhalation, ingestion, or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution. /Phenylenediamines/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air: indoors, outdoors, and sewers explosion hazards. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form. /Phenylenediamines/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate enclosed areas. /Phenylenediamines/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible. /Phenylenediamines/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Evacuation: ... Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. /Phenylenediamines/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Fire: Small fires: Dry chemical, CO2 or water spray. Large fires: Dry chemical, CO2, alcohol-resistant foam or water spray. Move containers from fire area if you can do it without risk. Dike fire control water for later disposal; do not scatter the material. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Do not get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. /Phenylenediamines/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. DO NOT GET WATER INSIDE CONTAINERS. /Phenylenediamines/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ 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. /Phenylenediamines/
4.13 Protective Equipment and Clothing
STRONG IRRITANT TO SKIN. TOXIC BY ... INHALATION.
4.14 Specification

Grey crystal granule
Safety Statements:28-36/37-45-60-61-28A
28:After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer)
36/37:Wear suitable protective clothing and gloves
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
60:This material and/or its container must be disposed of as hazardous waste
61:Avoid release to the environment. Refer to special instructions safety data sheet
4.15 Octanol/Water Partition Coefficient
log Kow = -0.33
4.16 Disposal Methods
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.
Recommendable method: Incineration. Peer-review: (Peer-review conclusions of an IRPTC expert consultation (May 1985))
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Eye irritation, Category 2

Skin sensitization, Category 1

Acute toxicity - Inhalation, Category 3

Germ cell mutagenicity, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

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

H319 Causes serious eye irritation

H317 May cause an allergic skin reaction

H331 Toxic if inhaled

H341 Suspected of causing genetic defects

H410 Very toxic 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.

P272 Contaminated work clothing should not be allowed out of the workplace.

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.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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.

P311 Call a POISON CENTER/doctor/\u2026

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P391 Collect spillage.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Computational chemical data
  • Molecular Weight:108.14112g/mol
  • Molecular Formula:C6H8N2
  • XLogP3-AA:_0.3
  • Exact Mass:108.068748
  • Monoisotopic Mass:108.068748
  • Complexity:64.9
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:52
  • Heavy Atom Count:8
  • 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:1
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