CAS 146070-35-1 2-Fluoro-3-(trifluoromethyl)benzonitrile (HCID 518974)

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Basic information

CAS: 146070-35-1
Standard SMILES: N#Cc1cccc(C(F)(F)F)c1F
InChIKey: NMWOWGXPPBIZNH-UHFFFAOYSA-N
Molecular formula: C8H3F4N
Average molar mass: 189.11 g/mol
Monoisotopic mass: 189.02016198

Names & identifiers

Preferred name: 2-Fluoro-3-(trifluoromethyl)benzonitrile
IUPAC: 2-fluoro-3-(trifluoromethyl)benzonitrile
English name: 2-Fluoro-3-(trifluoromethyl)benzonitrile
Molecular formula: C8H3F4N
Molecular weight: 189.11

Names & synonyms

2-Fluoro-3-(trifluoromethyl)benzonitrile146070-35-1DTXSID00333860.alpha.,.alpha.,.alpha.,2-Tetrafluoro-m-tolunitrilealpha,alpha,alpha,2-Tetrafluoro-m-tolunitrileRefChem:87051DTXCID10284950624-043-5NMWOWGXPPBIZNH-UHFFFAOYSA-N2-fluoro-3-trifluoromethylbenzonitrile3-Cyano-2-fluorobenzotrifluorideMFCD00061152

Show more names

α,α,α,2-tetrafluoro-m-tolunitrileà,à,à,2-tetrafluoro-m-tolunitrile2-Fluoro-3-(trifluoromethyl)benzonitrile97%2-Fluoro-3-(trifluoromethyl)benzonitrile 97%3-Cyano-2-fluorobenzotrifluoride~alpha,alpha,alpha,2-Tetrafluoro-m-tolunitrile

Benzonitrile, 2-fluoro-3-(trifluoromethyl)-PS-8424CS-01279612-Fluoro-3-(trifluoromethyl)benzonitrile, 98%2-fluoro-3-(trifluoromethyl)benzenecarbonitrileAMY2975BUTTPARK 45\01-75AS02761

Database identifiers

CAS: 146070-35-1
PubChem CID: 518974

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 226

Physicochemical properties

Melting point: 66 · 66-69C
Boiling point: 194 C · 194C
Density: 1.323 g/mL · 1.323 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.4495(lit.)
Flash point: 186 °F · 186 °F
storage temp.: 2 · 2-8°C
form: clear liquid
color: Colorless to Light yellow to Light orange
BRN: 8313146 · 8313146
InChI: 1S/C8H3F4N/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-3H
InChIKey: NMWOWGXPPBIZNH-UHFFFAOYSA-N
SMILES: Fc1c(cccc1C(F)(F)F)C#N
CAS DataBase Reference: 146070 · 146070-35-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,T,Xi
hazard_note: Toxic
safety_code: 26-36/37/39-45-36
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3