CAS 368-71-8 4-Trifluoromethyl-1,2-phenylenediamine (HCID 520822)

Substructure search Find similar structures

Basic information

CAS: 368-71-8
Standard SMILES: Nc1ccc(C(F)(F)F)cc1N
InChIKey: RQWJHUJJBYMJMN-UHFFFAOYSA-N
Molecular formula: C7H7F3N2
Average molar mass: 176.14 g/mol
Monoisotopic mass: 176.05613288

Names & identifiers

Preferred name: 4-Trifluoromethyl-1,2-phenylenediamine
IUPAC: 4-(trifluoromethyl)benzene-1,2-diamine
English name: 3,4-Diaminobenzotrifluoride
Molecular formula: C7H7F3N2
Molecular weight: 176.14

Names & synonyms

368-71-84-Trifluoromethyl-1,2-phenylenediamine4-Trifluoromethyl-o-phenylenediamine4-TfmpdDTXSID40190272RefChem:527078DTXCID501127633,4-Diaminobenzotrifluoride4-(Trifluoromethyl)benzene-1,2-diamine4-(trifluoromethyl)-1,2-phenylenediamine1,2-Benzenediamine, 4-(trifluoromethyl)-4-(Trifluoromethyl)-1,2-benzenediamine

Show more names

BUTTPARK 51\01-88Benzene-1,2-diami3,4-Diaminobenzotrifluoride98%3,4-Diaminobenzotrifluoride 98%3,4-Diaminobenzotrifluoride 97+%

MFCD00042456Trifluoromethylbenzene, 3,4-diamine-1,2-benzenediamine, 4-(trifluoromethyl)-, dihydrochlorideX0V4-Trifluoromethyl-oSCHEMBL161784CHEMBL1236744SCHEMBL29505675

Database identifiers

CAS: 368-71-8
PubChem CID: 520822
DTXSID: DTXSID40190272
ChEMBL: CHEMBL1236744
EC Number: 640-928-9
Nikkaji: J308.980K

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 52 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 157

Physicochemical properties

Melting point: 56 · 56-58 °C
Boiling point: 253 ℃ · 253℃
Density: 1.381 · 1.381
Flash point: 111 ℃ · 111℃
storage temp.: 2 · 2-8°C(protect from light)
pka: 2.94 · 2.94±0.10(Predicted)
form: powder
color: Light brown to brown
Water Solubility: Miscible with water.
BRN: 909258 · 909258
InChI: 1S/C7H7F3N2/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3H,11-12H2
InChIKey: RQWJHUJJBYMJMN-UHFFFAOYSA-N
SMILES: Nc1ccc(cc1N)C(F)(F)F
CAS DataBase Reference: 368 · 368-71-8(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 6 · GHS06
Signal word

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (11.1%)

Safety data

wgk: WGK 3
ridadr: 2811
hs_code: 29215900
risk_code: 36/37/38-20/21/22-22
Signal word: Warning
Symbol(GHS): GHS06
hazard_code: Xn,Xi
hazard_note: Harmful/Irritant
safety_code: 36/37/39-26
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: Ⅲ
Hazard statements: H302-H311-H315-H319-H332-H335
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