chempirical

3-Chloro-2,4,5-trifluorobenzoic acid

C7H2ClF3O2CAS 101513-77-3210.54 g/mol

Open in Covalent MOL file
FFClFOOH
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H2ClF3O2
Molar mass
210.54 g/mol
Exact mass
209.9695 Da
logP
2.46Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
101513-77-3
SMILES
C1=C(C(=C(C(=C1F)F)Cl)F)C(=O)O
InChIKey
KBESHLYCSZINAJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H2ClF3O2/c8-4-5(10)2(7(12)13)1-3(9)6(4)11/h1H,(H,12,13)

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Work with 3-Chloro-2,4,5-trifluorobenzoic 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

2,3,4,5-Tetrafluorobenzoic acid1201-31-669 % similar 3-Hydroxy-2,4,5-trifluorobenzoic acid116751-24-763 % similar 3-Bromo-2,4,5-trifluorobenzoic acid104222-42-661 % similar 2,4,5-Trifluoro-3-methylbenzoic acid112822-85-261 % similar 3-Amino-2,4,5-trifluorobenzoic acid119385-80-761 % similar 2,4-Dichloro-5-fluoro-3-hydroxybenzoic acid290835-84-659 % similar 2-Chloro-4,5-difluorobenzoic acid110877-64-057 % similar 3-Methoxy-2,4,5-trifluorobenzoic acid11281-65-556 % similar

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

Elsewhere

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