3-(Trifluoromethyl)benzonitrile
Properties
- Molecular formula
- C8H4F3N
- Molar mass
- 171.12 g/mol
- Exact mass
- 171.0296 Da
- Density
- 1.2821 g/mL (at 20 °C)
- Melting point
- 14.5 °C
- Boiling point
- 189 °C
- logP
- 2.58Crippen estimate
- Polar surface area
- 23.8 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Danger
- H227 Combustible liquid10% of notifiers
- H301 Toxic if swallowed30% of notifiers
- H302+H312 Harmful if swallowed or in contact with skin10% of notifiers
- H302 Harmful if swallowed70% of notifiers
- H311 Toxic in contact with skin30% of notifiers
- H312 Harmful in contact with skin70% of notifiers
- H315 Causes skin irritation70% of notifiers
- H319 Causes serious eye irritation70% of notifiers
- H330 Fatal if inhaled10% of notifiers
- H331 Toxic if inhaled30% of notifiers
- H332 Harmful if inhaled50% of notifiers
- H335 May cause respiratory irritation10% of notifiers
- H412 Harmful to aquatic life with long lasting effects10% of notifiers
Aggregated from 10 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403, P403+P233, P405, P501
Identifiers
CAS number
368-77-4SMILES
N#Cc1cccc(C(F)(F)F)c1InChIKey
OGOBINRVCUWLGN-UHFFFAOYSA-NInChI
InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4HWeigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
7 names
- Benzonitrile, 3-(trifluoromethyl)-
- m-Tolunitrile, α,α,α-trifluoro-
- m-(Trifluoromethyl)benzonitrile
- α,α,α-Trifluoro-m-tolunitrile
- m-(Trifluoromethyl)cyanobenzene
- 1-Cyano-3-(trifluoromethyl)benzene
- NSC 88314
Work with 3-(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
3,5-Bis(trifluoromethyl)benzonitrile27126-93-864 % similar
3,5-Bis(trifluoromethyl)benzene402-31-358 % similar
Isophthalonitrile626-17-558 % similar
3-Fluoro-5-(trifluoromethyl)benzonitrile149793-69-155 % similar
3-Fluorobenzonitrile403-54-353 % similar
3-(Trifluoromethyl)phenol98-17-952 % similar
3-Chloro-4-(trifluoromethyl)benzonitrile1092460-79-151 % similar
4-Chloro-3-(trifluoromethyl)benzonitrile1735-54-251 % 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
2-(Trifluoromethyl)benzonitrile447-60-9
4-(Trifluoromethyl)benzonitrile455-18-5