4-(Trifluoromethyl)benzeneacetonitrile
Properties
- Molecular formula
- C9H6F3N
- Molar mass
- 185.15 g/mol
- Exact mass
- 185.0452 Da
- Melting point
- 48 °C
- Boiling point
- 131.5 °C
- logP
- 2.77Crippen estimate
- Polar surface area
- 23.8 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 1
Hazards
Warning
- H302 Harmful if swallowed95.7% of notifiers
- H312 Harmful in contact with skin95.7% of notifiers
- H315 Causes skin irritation97.8% of notifiers
- H319 Causes serious eye irritation97.8% of notifiers
- H332 Harmful if inhaled95.7% of notifiers
- H335 May cause respiratory irritation95.7% of notifiers
Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
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, P501
Identifiers
CAS number
2338-75-2SMILES
N#CCc1ccc(C(F)(F)F)cc1InChIKey
QNKOCFJZJWOXDE-UHFFFAOYSA-NInChI
InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4H,5H2Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
9 names
- Benzeneacetonitrile, 4-(trifluoromethyl)-
- Acetonitrile, (α,α,α-trifluoro-p-tolyl)-
- (α,α,α-Trifluoro-p-tolyl)acetonitrile
- p-(Trifluoromethyl)phenylacetonitrile
- 4-(Trifluoromethyl)phenylacetonitrile
- 4-Trifluoromethylbenzeneacetonitrile
- 4-Trifluoromethylbenzyl cyanide
- p-Trifluoromethylbenzyl cyanide
- 2-[4-(Trifluoromethyl)phenyl]acetonitrile
Work with 4-(Trifluoromethyl)benzeneacetonitrile
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
3,5-Bis(trifluoromethyl)benzeneacetonitrile85068-32-266 % similar
1,4-Benzenediacetonitrile622-75-363 % similar
(4-tert-Butylphenyl)acetonitrile3288-99-160 % similar
2,5-Bis(trifluoromethyl)phenylacetonitrile302911-99-558 % similar
3-Fluoro-5-(trifluoromethyl)phenylacetonitrile239087-12-856 % similar
4-Fluorobenzeneacetonitrile459-22-355 % similar
4-(Trifluoromethoxy)phenylacetonitrile49561-96-855 % similar
4-(Trifluoromethylthio)phenylacetonitrile70124-90-255 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.