CAS 3038-47-9 2-(Trifluoromethyl)phenylacetonitrile (HCID 76435)

Names & identifiers

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

Names & synonyms

3038-47-92-(Trifluoromethyl)phenylacetonitrileEINECS 221-239-92-(Trifluoromethyl)benzeneacetonitrileDTXSID50184460RefChem:462580DTXCID60106951221-239-92-(2-(Trifluoromethyl)phenyl)acetonitrile2-[2-(trifluoromethyl)phenyl]acetonitrile2-(Trifluoromethyl)benzyl CyanideBenzeneacetonitrile, 2-(trifluoromethyl)-

Show more names

TIMTEC-BB SBB0066471-(2-(TRIFLUOROMETHYL)PHENYL)ACETONITRILE2-(Trifluoromethyl)phenylacetonitrile 98%

o-trifluoromethylbenzyl cyanideMFCD00001903[2-(trifluoromethyl)phenyl]acetonitrile2-(Trifluoromethyl)-benzeneacetonitrileo-TrifluoromethylphenylacetonitrileCK20502-(Trifluoromethyl)phenyl acetonitrileAC-25727

Database identifiers

CAS: 3038-47-9
PubChem CID: 76435
DTXSID: DTXSID50184460
UNII: JJT2S6XK2E
EC Number: 221-239-9
Nikkaji: J205.346B

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: 213

Physicochemical properties

Melting point: 32 · 32-35 °C(lit.)
Boiling point: 92 °C · 92°C 11mm
Density: 1.2863 · 1.2863 (estimate)
Flash point: 193 °F · 193 °F
refractive index: 1.463 · 1.4630
storage temp.: Sealed in dry,Room Temperature
form: powder to lump to clear liquid
color: White or Colorless to Yellow to Orange
BRN: 910055 · 910055
CAS DataBase Reference: 3038 · 3038-47-9(CAS DataBase Reference)
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
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-27-28-36/37/39
RIDADR: 3439 · 3439
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (93.5%): 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 (93.5%)

Safety data

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-27-28-36/37/39
hazard_class: 6.1
packing_group: III
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications

Uses2-(Trifluoromethyl)-benzeneacetonitrile was used to prepare non-peptide CCR1 receptor antagonists. It was also used to synthesize cyclopentimidazopyridinone and related compounds as interleukin-6 inhibitors.

Uses2-(Trifluoromethyl)phenylacetonitrile was used in the facile synthesis of 1,2,3,4-tetrasubstituted naphthalenes via the condensation reaction with aromatic acetonitriles under basic conditions.