CAS 143879-80-5 2,3,4-Trifluorobenzonitrile (HCID 518936)

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Basic information

CAS: 143879-80-5
Standard SMILES: N#Cc1ccc(F)c(F)c1F
InChIKey: KTPHYLJFAZNALV-UHFFFAOYSA-N
Molecular formula: C7H2F3N
Average molar mass: 157.09 g/mol
Monoisotopic mass: 157.01393372

Overview

structure in first source

Names & identifiers

Preferred name: 2,3,4-Trifluorobenzonitrile
IUPAC: 2,3,4-trifluorobenzonitrile
English name: 2,3,4-Trifluorobenzonitrile
Molecular formula: C7H2F3N
Molecular weight: 157.09

Names & synonyms

2,3,4-Trifluorobenzonitrile143879-80-5DTXSID30333853RefChem:81314DTXCID40284943642-465-8BENZONITRILE, 2,3,4-TRIFLUORO-MFCD000132882,3,4-trifluorobenzenecarbonitrileBenzonitrile, trifluoro-trifluorobenzonitrileSCHEMBL365967

Show more names

2,3,4-carbonitrile3-flurobenzoyl chloride2,3,4-Trifluorobenzonitrile98%2,3,4-Trifluorobenzonitrile 98%Benzonitrile, 2,3,4-trifluoro- (9CI)2,3,4-Trifluorobenzonitrile 143879-80-5

2,3,4-trifluoro benzonitrile2,3,4-Trifluoro-benzonitrileSCHEMBL5517176SCHEMBL5517180CK1060SBB063629AKOS006222082Benzonitrile, 2,?3,?4-?trifluoro-

Database identifiers

CAS: 143879-80-5
PubChem CID: 518936
DTXSID: DTXSID30333853
EC Number: 642-465-8
Nikkaji: J766.611J

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 185

Physicochemical properties

Melting point: 95 · 95-99C
Boiling point: 116 · 116-118 °C100 mm Hg(lit.)
Density: 1.12 g/mL · 1.12 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4725(lit.)
Flash point: 155 °F · 155 °F
storage temp.: 2 · 2-8°C
form: clear liquid
color: Colorless to Almost colorless
Specific Gravity: 1.12 · 1.12
BRN: 5427682 · 5427682
InChIKey: KTPHYLJFAZNALV-UHFFFAOYSA-N
CAS DataBase Reference: 143879 · 143879-80-5(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 227 · H227-H302-H312-H315-H319-H331-H335
Precautionary statements: 210 e-P261-P280-P305+P351+P338-P405-P501a · P210e-P261-P280-P305+P351+P338-P405-P501a

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H227 (12.5%): Combustible liquid [Warning Flammable liquids]

P210, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (12.5%)

Safety data

wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 36/37/38-20/21/22
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xn,T,Xi
hazard_note: Toxic
safety_code: 36/37/39-26-36-36/37-9
hazard_class: 6.1
packing_group: III
Hazard statements: H227-H302-H312-H315-H319-H331-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P210e-P261-P280-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses2,3,4-Trifluorobenzonitrile and Benzonitrile(BN) derivatives are of chemical, pharmaceutical and spectroscopic importance and a number of BN derivatives have important applications. [1]