4-(Trifluoromethoxy)benzonitrile
Properties
- Molecular formula
- C8H4F3NO
- Molar mass
- 187.12 g/mol
- Exact mass
- 187.0245 Da
- Boiling point
- 192.5 °C
- logP
- 2.46Crippen estimate
- Polar surface area
- 33.0 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Warning
- H302 Harmful if swallowed95.7% of notifiers
- H312 Harmful in contact with skin95.7% of notifiers
- H315 Causes skin irritation97.9% of notifiers
- H319 Causes serious eye irritation97.9% of notifiers
- H332 Harmful if inhaled95.7% of notifiers
- H335 May cause respiratory irritation93.6% of notifiers
Aggregated from 47 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
332-25-2SMILES
N#Cc1ccc(OC(F)(F)F)cc1InChIKey
XWHIXOMWXCHJPP-UHFFFAOYSA-NInChI
InChI=1S/C8H4F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4HWeigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
5 names
- Benzonitrile, 4-(trifluoromethoxy)-
- p-Anisonitrile, α,α,α-trifluoro-
- 4-Cyanophenyl trifluoromethyl ether
- α,α,α-Trifluoro-p-anisonitrile
- p-Trifluoromethyloxybenzonitrile
Work with 4-(Trifluoromethoxy)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-(Trifluoromethoxy)-1,4-benzenedicarbonitrile175278-16-756 % similar
(Trifluoromethoxy)benzene456-55-356 % similar
4-(Trifluoromethoxy)phenylacetonitrile49561-96-855 % similar
3-Chloro-4-(trifluoromethoxy)benzonitrile129604-26-853 % similar
4-Amino-3-(trifluoromethoxy)benzonitrile175278-23-653 % similar
1-Fluoro-4-(trifluoromethoxy)benzene352-67-052 % similar
1-Iado-4-(trifluoromethoxy)benzene103962-05-650 % similar
4-(Trifluoromethoxy)thiophenol169685-29-450 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.
Same formula
4-Hydroxy-3-(trifluoromethyl)benzonitrile124811-71-8
4-(Trifluoromethyl)phenyl isocyanate1548-13-6
2-(Trifluoromethyl)phenyl isocyanate2285-12-3
4-Hydroxy-2-(trifluoromethyl)benzonitrile320-42-3
3-(Trifluoromethyl)phenyl isocyanate329-01-1
3-(Trifluoromethoxy)benzonitrile52771-22-9
2-(Trifluoromethoxy)benzonitrile63968-85-4