4-(Trifluoromethoxy)benzaldehyde

C8H5F3O2CAS 659-28-9190.12 g/mol

Open in Covalent MOL file
OOFFF
AldehydeAlkyl halideEther

Properties

Molecular formula
C8H5F3O2
Molar mass
190.12 g/mol
Exact mass
190.0242 Da
Density
1.3157 g/mL (at 20 °C)
Boiling point
93 °C (at 27 Torr)
logP
2.40Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 154 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
659-28-9
SMILES
O=Cc1ccc(OC(F)(F)F)cc1
InChIKey
XQNVDQZWOBPLQZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-5H

Weigh it out

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

Names and synonyms

4 names
  • Benzaldehyde, 4-(trifluoromethoxy)-
  • p-Anisaldehyde, α,α,α-trifluoro-
  • p-(Trifluoromethoxy)benzaldehyde
  • 4-(Trifluoromethoxy)benzaldelhyde

Work with 4-(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

Similar compounds

4-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde35295-36-463 % similar 3-(Trifluoromethoxy)benzaldehyde50823-91-163 % similar 3-(Trifluoromethoxy)benzaldehyde52771-21-863 % similar 4-(1,1-Dimethylethoxy)benzaldehyde57699-45-360 % similar 2-[4-(Trifluoromethoxy)phenyl]propanedial493036-48-956 % similar 3-Fluoro-4-(trifluoromethoxy)benzaldehyde473917-15-656 % similar 4-(Trifluoromethoxy)benzaldoxime150162-39-355 % similar 2-Fluoro-5-(trifluoromethoxy)benzaldehyde886497-81-054 % 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-Trifluorophenylacetic acid209995-38-0 4-Hydroxy-3-(trifluoromethyl)benzaldehyde220227-98-5

Elsewhere

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