chempirical

4-Fluoro-3-(trifluoromethyl)benzoic acid

C8H4F4O2CAS 67515-55-3208.11 g/mol

Open in Covalent MOL file
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Alkyl halideAryl halideCarboxylic acid

Properties

Molecular formula
C8H4F4O2
Molar mass
208.11 g/mol
Exact mass
208.0147 Da
logP
2.54Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
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
67515-55-3
SMILES
C1=CC(=C(C=C1C(=O)O)C(F)(F)F)F
InChIKey
WZBPZYCJUADXRS-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F4O2/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H,13,14)

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Work with 4-Fluoro-3-(trifluoromethyl)benzoic acid

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-Hydroxy-3-(trifluoromethyl)benzoic acid220239-68-967 % similar 4-Bromo-3-(trifluoromethyl)benzoic acid161622-14-665 % similar 4-Chloro-3-(trifluoromethyl)benzoic acid1737-36-665 % similar 4-Methyl-3-(trifluoromethyl)benzoic acid261952-01-665 % similar 4-Amino-3-(trifluoromethyl)benzoic acid400-76-065 % similar 3,4-Difluorobenzoic acid455-86-764 % similar 4'-Fluoro-3'-(trifluoromethyl)acetophenone208173-24-462 % similar 3-Bromo-4-(trifluoromethyl)benzoic acid581813-17-462 % similar

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

Same formula

2-Fluoro-3-(trifluoromethyl)benzoic acid115029-22-6 2-Fluoro-5-(trifluoromethyl)benzoic acid115029-23-7 2-Fluoro-4-(trifluoromethyl)benzoic acid115029-24-8 3-Fluoro-4-(trifluoromethyl)benzoic acid115754-21-7 4-Fluoro-2-(trifluoromethyl)benzoic acid141179-72-8 3-Fluoro-5-(trifluoromethyl)benzoic acid161622-05-5 2-Fluoro-6-(trifluoromethyl)benzoic acid32890-94-1 3-Fluoro-4-(trifluoromethoxy)benzaldehyde473917-15-6

Elsewhere

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