chempirical

3-(Trifluoromethoxy)benzaldehyde

C8H5F3O2CAS 52771-21-8190.12 g/mol

Open in Covalent MOL file
OFFFO
AldehydeAlkyl halideEther

Properties

Molecular formula
C8H5F3O2
Molar mass
190.12 g/mol
Exact mass
190.0242 Da
logP
2.40Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

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
52771-21-8
SMILES
C1=CC(=CC(=C1)OC(F)(F)F)C=O
InChIKey
FQEVHRCPXFKJHF-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O2/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-5H

Weigh it out

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

Work with 3-(Trifluoromethoxy)benzaldehyde

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

3-(Trifluoromethoxy)benzaldehyde50823-91-1

Similar compounds

3-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde35295-35-367 % similar 4-(Trifluoromethoxy)benzaldehyde659-28-963 % similar 3-[3-(Trifluoromethyl)phenoxy]benzaldehyde78725-46-958 % similar 3-(Difluoromethoxy)benzaldehyde85684-61-357 % similar 3-Bromo-5-(trifluoromethoxy)benzaldehyde886498-07-357 % similar 3-(Trifluoromethoxy)cinnamic acid168833-80-556 % similar 3-Phenoxybenzaldehyde39515-51-056 % similar 3-Methoxybenzaldehyde591-31-156 % similar

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

Same formula

2,4,5-Trifluoro-3-methylbenzoic acid112822-85-2 2,3,6-Trifluorophenylacetic acid114152-23-7 2-Methyl-3,4,6-trifluoro benzoic acid119916-22-2 2,3,5-Trifluorophenylacetic acid132992-28-0 3,4,5-Trifluorophenylacetic acid209991-62-8 2,4,6-Trifluorobenzeneacetic acid209991-63-9 (2,4,5-Trifluorophenyl)acetic acid209995-38-0 4-Hydroxy-3-(trifluoromethyl)benzaldehyde220227-98-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook