3-Chloro-5-(trifluoromethyl)benzene-1,2-diamine

HCID 735784

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Basic information

CAS: 132915-80-1
Standard SMILES: Nc1cc(C(F)(F)F)cc(Cl)c1N
InChIKey: NVNLHLRVSHJKBN-UHFFFAOYSA-N
Molecular formula: C7H6ClF3N2
Average molar mass: 210.58 g/mol
Monoisotopic mass: 210.01716053

Overview

3-Chloro-5-(trifluoromethyl)benzene-1,2-diamine is a member of (trifluoromethyl)benzenes.

Names & identifiers

Preferred name: 3-Chloro-5-(trifluoromethyl)benzene-1,2-diamine
IUPAC: 3-chloro-5-(trifluoromethyl)benzene-1,2-diamine
English name: 3-Chloro-4,5-diaminobenzotrifluoride
Molecular formula: C7H6ClF3N2
Molecular weight: 210.58

Names & synonyms

3-chloro-5-(trifluoromethyl)benzene-1,2-diamineRefChem:500115670-924-2132915-80-13-Chloro-4,5-diaminobenzotrifluoride1,2-Benzenediamine, 3-chloro-5-(trifluoromethyl)-MFCD000421981,2-diamino-3-chloro-5-(trifluoromethyl)benzene3-chloro-5-trifluoromethyl-1,2-phenylenediamine3-chloro-5-(trifluoromethyl)-1,2-benzenediamineSCHEMBL904486orb3029608

Show more names

BUTTPARK 75\04-15TIMTEC-BB SBB0034463-Chloro-4,5-diaminobenzotrifluoride98%3-Chloro-4,5-diaminobenzotrifluoride 98%3-Chloro-4,5-diaminobenzotrifluoride,97%3-chloro-5-trifluoromethylphenylenediamine3-chloro-5-(trifluoroMethyl)-2-aMino-aniline1,2-BENZENEDIAMINE,3-CHLORO-5-(TRIFLUOROMETHYL)3-chloro-1,2-diamino-5-(trifluoromethyl)benzene

SCHEMBL29746198DTXSID90352828CHEBI:194656Fr21311SBB003446AKOS015888772AC-28586AS-19769

Database identifiers

CAS: 132915-80-1
PubChem CID: 735784
DTXSID: DTXSID90352828
ChEBI: CHEBI:194656
EC Number: 670-924-2

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 52 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 185

Physicochemical properties

Melting point: 42 · 42-43 °C
Boiling point: 260.8 · 260.8±40.0 °C(Predicted)
Density: 1.51 · 1.510±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
form: solid
pka: 1.88 · 1.88±0.10(Predicted)
Appearance: Brown to black Solid
BRN: 4744598 · 4744598
InChI: 1S/C7H6ClF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
InChIKey: NVNLHLRVSHJKBN-UHFFFAOYSA-N
SMILES: Nc1cc(cc(Cl)c1N)C(F)(F)F
CAS DataBase Reference: 132915 · 132915-80-1(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 302 · H302-H311-H315-H319-H332-H335
Precautionary statements: 280 h-P305+P351+P338-P309-P310 · P280h-P305+P351+P338-P309-P310
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-20/21/22-36-22
Safety Statements: 36 · 36/37/39-26
RIDADR: 2811 · 2811
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2921599090 · 2921599090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.