CAS 2338-75-2 4-(Trifluoromethyl)phenylacetonitrile (HCID 75359)

Names & identifiers

Preferred name: 4-(Trifluoromethyl)phenylacetonitrile
IUPAC: 2-[4-(trifluoromethyl)phenyl]acetonitrile
English name: 4-(TRIFLUOROMETHYL)PHENYLACETONITRILE
Molecular formula: C9H6F3N
Molecular weight: 185.15

Names & synonyms

4-(Trifluoromethyl)phenylacetonitrile2338-75-2EINECS 219-052-24-(Trifluoromethyl)benzeneacetonitrileDTXSID20177940RefChem:517169DTXCID80100431219-052-22-[4-(trifluoromethyl)phenyl]acetonitrile2-(4-(trifluoromethyl)phenyl)acetonitrileBenzeneacetonitrile, 4-(trifluoromethyl)-4-(Trifluoromethyl)benzyl Cyanide

Show more names

TIMTEC-BB SBB0066904-TRIFLUOROMETHYLBENZYLCYANIDEP-TRIFLUOROMETHYLBENZYL CYANIDETrifluoromethyl phenylacetonitrile4-(Trifluoromethyl)phenylacetonitrile 98%

[4-(Trifluoromethyl)phenyl]acetonitrileMFCD000019214-TRIFLUOROMETHYLPHENYLACETONITRILE4-trifluoromethylbenzyl cyanidep-Trifluoromethylphenylacetonitrile2-[4-(trifluoromethyl)phenyl]ethanenitrile(4-trifluoromethyl-phenyl)-acetonitrileTZ8YD2Y8XG

Database identifiers

CAS: 2338-75-2
PubChem CID: 75359
DTXSID: DTXSID20177940
UNII: TZ8YD2Y8XG
EC Number: 219-052-2
Nikkaji: J213.197H

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 205

Physicochemical properties

Melting point: 47 · 47-49 °C(lit.)
Boiling point: 131 · 131-132 °C20 mm Hg(lit.)
Density: 1 · 1,23 g/cm3
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Water Solubility: Insoluble in water
form: powder to crystal
color: White to Almost white
BRN: 909641 · 909641
Exposure limits: 25 mg/m3 · NIOSH: IDLH 25 mg/m3
InChI: 1S/C9H6F3N/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
InChIKey: QNKOCFJZJWOXDE-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccc(CC#N)cc1
CAS DataBase Reference: 2338 · 2338-75-2(CAS DataBase Reference)
NIST Chemistry Reference: 4 · 4-(Trifluoromethyl)phenylacetonitrile(2338-75-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38-20/21/22/36/37/38
Safety Statements: 26 · 26-37/39-26/36/37/39-36/37/39
RIDADR: 3439 · 3439
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.7%): 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 46 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 (95.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38-20/21/22/36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-37/39-26/36/37/39-36/37/39
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
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
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications

Uses4-(Trifluoromethyl)phenylacetonitrile was used in the preparation of:1,4-bis[2-cyano-2-(4-(trifluoromethyl)phenyl)vinyl]benzenecyano-substituted distyrylbenzene derivative, novel n-type organic semiconductor