chempirical

3-(Trifluoromethoxy)benzonitrile

C8H4F3NOCAS 52771-22-9187.12 g/mol

Open in Covalent MOL file
OFFFN
Alkyl halideEtherNitrile

Properties

Molecular formula
C8H4F3NO
Molar mass
187.12 g/mol
Exact mass
187.0245 Da
logP
2.46Crippen estimate
Polar surface area
33.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
52771-22-9
SMILES
C1=CC(=CC(=C1)OC(F)(F)F)C#N
InChIKey
DCZAPXGEZYVQNX-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3NO/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4H

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 3-(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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Methoxybenzonitrile1527-89-556 % similar 3-(Trifluoromethoxy)phenol827-99-656 % similar 2-(3-(Trifluoromethoxy)phenyl)acetonitrile108307-56-855 % similar 3-Chloro-4-(trifluoromethoxy)benzonitrile129604-26-855 % similar 3-(Trifluoromethoxy)fluorobenzene1077-01-655 % similar 1-Chloro-3-(trifluoromethoxy)benzene772-49-655 % similar 2-(Trifluoromethoxy)-1,4-benzenedicarbonitrile175278-16-754 % similar (Trifluoromethoxy)benzene456-55-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

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 4-(Trifluoromethoxy)benzonitrile332-25-2 2-(Trifluoromethoxy)benzonitrile63968-85-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook