2-(Trifluoromethyl)benzonitrile
Properties
- Molecular formula
- C8H4F3N
- Molar mass
- 171.12 g/mol
- Exact mass
- 171.0296 Da
- Density
- 1.2886 g/mL (at 20 °C)
- Melting point
- 18 °C
- Boiling point
- 205 °C
- logP
- 2.58Crippen estimate
- Polar surface area
- 23.8 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Warning
- H302 Harmful if swallowed93.8% of notifiers
- H312 Harmful in contact with skin12.5% of notifiers
- H315 Causes skin irritation16.7% of notifiers
- H319 Causes serious eye irritation16.7% of notifiers
- H332 Harmful if inhaled12.5% of notifiers
Aggregated from 48 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, P321, P330, P332+P317, P337+P317, P362+P364, P501
Identifiers
CAS number
447-60-9SMILES
N#Cc1ccccc1C(F)(F)FInChIKey
SOZGHDCEWOLLHV-UHFFFAOYSA-NInChI
InChI=1S/C8H4F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4HWeigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
8 names
- Benzonitrile, 2-(trifluoromethyl)-
- o-Tolunitrile, α,α,α-trifluoro-
- o-(Trifluoromethyl)benzonitrile
- o-Cyanobenzotrifluoride
- α,α,α-Trifluoro-o-tolunitrile
- o-(Trifluoromethyl)cyanobenzene
- NSC 88312
- 2-Cyanobenzotrifluoride
Work with 2-(Trifluoromethyl)benzonitrile
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
2-Fluoro-3-(trifluoromethyl)benzonitrile146070-35-169 % similar
2-Amino-3-(trifluoromethyl)benzonitrile58458-14-367 % similar
2,6-Bis(trifluoromethyl)benzonitrile25753-25-763 % similar
2'-Trifluoromethylphenyl acetylene704-41-661 % similar
2,4-Bis(trifluoromethyl)benzonitrile177952-38-460 % similar
2,5-Bis(trifluoromethyl)benzonitrile51012-27-260 % similar
4-(Trifluoromethyl)-3-pyridinecarbonitrile13600-43-658 % similar
4-Fluoro-2-trifluoromethylbenzonitrile194853-86-658 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds
Same formula
2,3,6-Trifluorobenzeneacetonitrile114152-21-5
2,4,5-Trifluorophenylacetonitrile220141-74-2
2,4,6-Trifluorophenylacetonitrile220227-80-5
3,4,5-Trifluorophenylacetonitrile220228-03-5
2,3,4-Trifluorophenylacetonitrile243666-13-9
3-(Trifluoromethyl)benzonitrile368-77-4
4-(Trifluoromethyl)benzonitrile455-18-5