4-Hydroxy-3-(trifluoromethoxy)benzaldehyde

C8H5F3O3CAS 53104-95-3206.12 g/mol

Open in Covalent MOL file
OOFFFOH
AldehydeAlkyl halideEtherPhenol

Properties

Molecular formula
C8H5F3O3
Molar mass
206.12 g/mol
Exact mass
206.0191 Da
logP
2.10Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 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
53104-95-3
SMILES
C1=CC(=C(C=C1C=O)OC(F)(F)F)O
InChIKey
GPJSLRQIOKFRFL-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O3/c9-8(10,11)14-7-3-5(4-12)1-2-6(7)13/h1-4,13H

Weigh it out

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Work with 4-Hydroxy-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

Similar compounds

3-Fluoro-4-(trifluoromethoxy)benzaldehyde473917-15-662 % similar Vanillin121-33-559 % similar 4-Hydroxy-3-(trifluoromethyl)benzaldehyde220227-98-555 % similar Ethylvanillin121-32-455 % similar 2-Hydroxy-5-(trifluoromethoxy)benzaldehyde93249-62-855 % similar Protocatechuic aldehyde139-85-553 % similar 4-(Trifluoromethoxy)benzaldehyde659-28-953 % similar 2,2-Difluoro-5-formylbenzodioxole656-42-853 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(Trifluoromethoxy)benzoic acid1014-81-9 2,4,5-Trifluoro-3-methoxybenzoic acid112811-65-1 3-Methoxy-2,4,5-trifluorobenzoic acid11281-65-5 2-(Trifluoromethoxy)benzoic acid150436-84-3 2-(Trifluoromethoxy)benzoic acid1979-29-9 4-Hydroxy-3-(trifluoromethyl)benzoic acid220239-68-9 2-Hydroxy-3-(trifluoromethyl)benzoic acid251300-32-0 4-Hydroxy-2-(trifluoromethyl)benzoic acid320-32-1

Elsewhere

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