CAS 634-91-3 3,4,5-Trichloroaniline (HCID 12469)

Names & identifiers

Preferred name: 3,4,5-Trichloroaniline
IUPAC: 3,4,5-trichloroaniline
English name: 3,4,5-Trichloroaniline
Molecular formula: C6H4Cl3N
Molecular weight: 196.46

Names & synonyms

3,4,5-TRICHLOROANILINE634-91-33,4,5-TrichlorobenzenamineCCRIS 2398EINECS 211-218-2Aniline, 3,4,5-trichloro-NSC 115260DTXSID30212811RefChem:90905DTXCID60135302211-218-2InChI=1/C6H4Cl3N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H

Show more names

3,4,5-Trichloroaniline 97%3,4,5-Trichloroaniline,97%Phloroglucinol Impurity 1333,4,5-Trichloroaniline ,98%3,4,5-Trichloroaniline, 97% 1GR

XOGYQVITULCUGU-UHFFFAOYSA-NBenzenamine, 3,4,5-trichloro-MFCD00007769NSC1152603,4,5 trichloroaniline3.4.5-Trichloroaniline3,4,5-trichloro-aniline3,4,5-trichlorophenylamine

Database identifiers

CAS: 634-91-3
PubChem CID: 12469
DTXSID: DTXSID30212811
EC Number: 211-218-2
Nikkaji: J134.594J

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 108

Experimental & physicochemical properties

Kovats Retention Index1581

Physicochemical properties

Melting point: 97 · 97-99 °C (lit.)
Boiling point: 321.87 °C · 321.87°C (rough estimate)
Density: 1.54 · 1.540
refractive index: 1.5596 · 1.5596 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: powder to crystal
pka: 1.85 · 1.85±0.10(Predicted)
color: White to Light yellow
Water Solubility: Insoluble in water.
BRN: 638880 · 638880
InChI: InChI=1S/C6H4Cl3N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2
InChIKey: XOGYQVITULCUGU-UHFFFAOYSA-N
SMILES: C1(N)=CC(Cl)=C(Cl)C(Cl)=C1
CAS DataBase Reference: 634 · 634-91-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06,GHS08,GHS09
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H373-H410
Precautionary statements: 273 · P273-P280-P301+P310+P330-P302+P352+P312-P304+P340+P311-P314
Hazard Codes: T,N
Risk Statements: 23 · 23/24/25-33-50/53
Safety Statements: 28 · 28-36/37-45-60-61
RIDADR: 2811 · UN 2811 6.1/PG 2
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: II
HS Code: 29214200 · 29214200
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1STOT RE 2
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (97.8%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (97.8%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H331 (97.8%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H373 (97.8%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]；H400 (95.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (97.8%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (97.8%)；Acute Tox. 3 (97.8%)；Acute Tox. 3 (97.8%)；STOT RE 2 (97.8%)；Aquatic Acute 1 (95.6%)；Aquatic Chronic 1 (97.8%)

Safety data

wgk: 3
ridadr: UN 2811 6.1/PG 2
hs_code: 29214200
risk_code: 23/24/25-33-50/53
Signal word: Danger
Symbol(GHS): GHS06,GHS08,GHS09
hazard_code: T,N
safety_code: 28-36/37-45-60-61
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: II
Hazard statements: H301+H311+H331-H373-H410
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1STOT RE 2
Precautionary statements: P273-P280-P301+P310+P330-P302+P352+P312-P304+P340+P311-P314

Chemistry & industry

Applications · 2 items

Uses3,4,5-Trichloroaniline is a useful building block available (see catalogue entries T774090, T774323, and T774025 for its isomers). 3,4,5-Trichloroaniline has been used in the preparation of novel 3,4-dihydroisoquinoline compounds as potential antidepressant agents.

General Description3,4,5-Trichloroaniline forms tri- and tetrachloroaniline-Pt(II) complexes having good antileukemic activity.