CAS 194853-86-6 4-Fluoro-2-(trifluoromethyl)benzonitrile (HCID 605085)

Names & identifiers

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

Names & synonyms

4-Fluoro-2-(trifluoromethyl)benzonitrile194853-86-6LCCPQUYXMFXCAC-UHFFFAOYSA-DTXSID80345507RefChem:98950DTXCID80296580642-459-5InChI=1/C8H3F4N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3HLCCPQUYXMFXCAC-UHFFFAOYSA-N4-fluoro-2-trifluoromethylbenzonitrile2-trifluoromethyl-4-fluorobenzonitrileMFCD00061283

Show more names

4-Fluoro-2-trifluoro4-Fluoro-2-(Trifluorometà,à,à,4-tetrafluoro-o-tolunitrile4-Fluoro-2-Trimethyl Benzonitrile4 - fluoro - 2-3 Methyl cyanobenzene4-Fluoro-2-trifluotomethylbenzonitrile4-fluoro-2-trifluoromethyl benzenonitrile

4-Fluoro-2-trifluoromethyl-benzonitrile4-Fluoro-2-(trifluoromethyl);benzonitrile2-trifluoromethyl-4-fluoro-benzonitrile4-Fluoro-2-(trifluoromethl)benzonitrile4-fluoro-2-(trifluoromethyl)benzenecarbonitrile2-Cyano-5-fluorobenzotrifluoride4-Fluoro-2-(trifluoromethyl)benzonitrile, AldrichCPR4-Fluoro-2-(trifluoromethyl)-Benzonitrile

Database identifiers

CAS: 194853-86-6
PubChem CID: 605085
DTXSID: DTXSID80345507
EC Number: 642-459-5
Nikkaji: J256.559E

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: 43 · 43-45°C
Boiling point: 53 °C · 53°C 15mm
Density: 1 · 1,35 g/cm3
Flash point: 194 · 194-196°C
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Solid
color: White to Off-White
Specific Gravity: 1.35 · 1.350
Water Solubility: Insoluble in water. Solubility in methanol is almost transparent.
InChI: InChI=1S/C8H3F4N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H
InChIKey: LCCPQUYXMFXCAC-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C=C1C(F)(F)F
CAS DataBase Reference: 194853 · 194853-86-6(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Warning
Hazard statements: 312 · H312-H331-H335-H302-H315-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P261-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: T,Xi,Xn
Risk Statements: 20 · 20/21/22-36/37/38-22
Safety Statements: 26 · 26-36/37/39-45-36-36/37-23-9
RIDADR: 3276 · 3276
WGK Germany: 3 · WGK 3
Hazard Note: Toxic
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (91.7%): 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 12 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. 4 (91.7%)

Safety data

wgk: WGK 3
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38-22
Signal word: Warning
Symbol(GHS): GHS06,GHS07
hazard_code: T,Xi,Xn
hazard_note: Toxic
safety_code: 26-36/37/39-45-36-36/37-23-9
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H312-H331-H335-H302-H315-H319
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: Acute Tox. 4 Oral
Precautionary statements: P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P261-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesIt is used as a pharmaceutical intermediate. It is also used for the synthesis of diphenylthioethers.

Preparation methods · 1 item

PreparationIn a 100 mL three-necked flask equipped with a stirrer, thermometer, and reflux condenser, 10.01 g (0.0487 mol) of 4-chloro-2-trifluoromethylbenzyl nitrile, 5.53 g (0.0953 mol) of spray-dried potassium fluoride (Morita Chemical Co., Ltd.), and 45 mL of dimethyl sulfoxide were added, and the mixture was reacted at 145 °C for 7 hours. The reaction mixture was cooled to room temperature, and 30 mL of water was added and stirred. The mixture was then extracted with 40 mL of diethyl ether. The extract was washed with water, and the ether layer was dried over anhydrous magnesium sulfate, filtered, and the ether in the filtrate was evaporated. Gas chromatography analysis yielded 8.0 g of product containing 95.5% 4-fluoro-2-(trifluoromethyl)benzonitrile, 0.1% 4-fluoro-2-trifluoromethylbenzaldehyde, 0.03% benzamide, and 1.25% 4-chloro-2-trifluoromethylbenzonitrile.