chempirical

4-Chloro-3-(trifluoromethyl)benzeneboronic acid

C7H5BClF3O2CAS 176976-42-4224.37 g/mol

Open in Covalent MOL file
BClFFFHOHO
Alkyl halideAryl halideBoronic acid

Properties

Molecular formula
C7H5BClF3O2
Molar mass
224.37 g/mol
Exact mass
224.0023 Da
logP
1.04Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Identifiers

CAS number
176976-42-4
SMILES
B(C1=CC(=C(C=C1)Cl)C(F)(F)F)(O)O
InChIKey
XHKNQBNGLMOTDB-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BClF3O2/c9-6-2-1-4(8(13)14)3-5(6)7(10,11)12/h1-3,13-14H

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Names and synonyms

1 names
  • 4-Chloro-3-(trifluoromethyl)phenylboronic acid

Work with 4-Chloro-3-(trifluoromethyl)benzeneboronic 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

B-[4-Fluoro-3-(trifluoromethyl)phenyl]boronic acid182344-23-662 % similar 4-Chloro-3-(trifluoromethyl)phenol6294-93-556 % similar 1,4-Dichloro-2-(trifluoromethyl)benzene320-50-355 % similar 1-Chloro-4-fluoro-2-(trifluoromethyl)benzene89634-75-353 % similar 3-Trifluoromethylphenylboronic acid1423-26-351 % similar 4-Chloro-3-(trifluoromethyl)aniline320-51-451 % similar 5-Bromo-2-chlorobenzotrifluoride445-01-251 % similar 2-Chlorobenzotrifluoride88-16-450 % similar

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

Same formula

2-Chloro-5-(trifluoromethyl)phenylboronic acid182344-18-9

Elsewhere

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