CAS 146070-34-0 2-Fluoro-4-(trifluoromethyl)benzonitrile (HCID 518973)

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Basic information

CAS: 146070-34-0
Standard SMILES: N#Cc1ccc(C(F)(F)F)cc1F
InChIKey: JLTYVTXTSOYXMX-UHFFFAOYSA-N
Molecular formula: C8H3F4N
Average molar mass: 189.11 g/mol
Monoisotopic mass: 189.02016175

Names & identifiers

Preferred name: 2-Fluoro-4-(trifluoromethyl)benzonitrile
IUPAC: 2-fluoro-4-(trifluoromethyl)benzonitrile
English name: 2-Fluoro-4-(trifluoromethyl)benzonitrile
Molecular formula: C8H3F4N
Molecular weight: 189.11

Names & synonyms

2-Fluoro-4-(trifluoromethyl)benzonitrile146070-34-0alpha,alpha,alpha,2-Tetrafluoro-p-tolunitrileJLTYVTXTSOYXMX-UHFFFAOYSA-DTXSID90333859.alpha.,.alpha.,.alpha.,2-Tetrafluoro-p-tolunitrileRefChem:87068DTXCID00284949626-086-5InChI=1/C8H3F4N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3HJLTYVTXTSOYXMX-UHFFFAOYSA-NBenzonitrile, 2-fluoro-4-(trifluoromethyl)-

Show more names

BUTTPARK 45\03-646-FLUORO-O-ANISONITRILE2-CYANO-3-FLUOROANISOLE4-CYANO-3-FLUOROBENZOTRIFLUORIDE3-FLUORO-4-CYANO-BENZOTRIFLUORIDEα,α,α,2-tetrafluoro-p-tolunitrileà,à,à,2-tetrafluoro-p-tolunitrile2-Fluoro-4-(trifluorMethyl )benzonitrile2-Fluoro-4-(trifluoromethyl)benzonitrile97%

MFCD000612793-fluoro-4-cyanobenzotrifluoride2-fluoro-4-(trifluoromethyl)benzenecarbonitrile2-fluoro-4-trifluoromethylbenzonitrile2-fluoro-4-trifluoromethyl-benzonitrileSCHEMBL4954262-fluoro4-trifluoromethylbenzonitrileSBB063882

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: 103 · 103-105 °C(lit.)
Boiling point: 178 · 178-180°C
Density: 1.358 g/mL · 1.358 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.446(lit.)
Flash point: 168 °F · 168 °F
storage temp.: 2 · 2-8°C
form: liquid
Specific Gravity: 1.358 · 1.358
Appearance: Colorless to light yellow Liquid
BRN: 8313354 · 8313354
InChI: 1S/C8H3F4N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H
InChIKey: JLTYVTXTSOYXMX-UHFFFAOYSA-N
SMILES: Fc1cc(ccc1C#N)C(F)(F)F
CAS DataBase Reference: 146070 · 146070-34-0(CAS DataBase Reference)
NIST Chemistry Reference: 2 · 2-Fluoro-4-(trifluoromethyl)benzonitrile(146070-34-0)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (97.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (97.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 46 reports by companies from 6 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. 4 (97.8%)；Acute Tox. 4 (97.8%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (97.8%)；STOT SE 3 (97.8%)