2-Chloro-3-(trifluoromethyl)phenylboronic Acid (contains varying amounts of Anhydride)

C₇H₅BClF₃O₂CAS 957061-11-9224.37 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Boronic 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 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

957061-11-9

SMILES

B(C1=C(C(=CC=C1)C(F)(F)F)Cl)(O)O

InChIKey

NEHJDQKHVZYUAA-UHFFFAOYSA-N

InChI

InChI=1S/C7H5BClF3O2/c9-6-4(7(10,11)12)2-1-3-5(6)8(13)14/h1-3,13-14H

Weigh it out

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

Names and synonyms

1 names

2-Chloro-3-trifluoromethylphenylboronic acid

Work with 2-Chloro-3-(trifluoromethyl)phenylboronic Acid (contains varying amounts of Anhydride)

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-Trifluoromethylphenylboronic acid1423-27-467 % similar 2-Fluoro-3-(trifluoromethyl)benzeneboronic acid157834-21-464 % similar 2-Chloro-3-(trifluoromethyl)phenol138377-34-155 % similar (2-Chloro-3-fluorophenyl)boronic acid871329-52-155 % similar (2,3-Dichlorophenyl)boronic acid151169-74-353 % similar 1,2-Dichloro-3-(trifluoromethyl)benzene54773-19-253 % similar 1-Bromo-2-chloro-3-(trifluoromethyl)benzene56131-47-652 % similar 2-Chloro-3-(trifluoromethyl)benzyl alcohol261763-20-650 % similar

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

Same formula

4-Chloro-3-(trifluoromethyl)benzeneboronic acid176976-42-4 2-Chloro-5-(trifluoromethyl)phenylboronic acid182344-18-9 [2-Chloro-4-(trifluoromethyl)phenyl]boronic acid254993-59-4 3-Chloro-4-(trifluoromethyl)phenylboronic acid847756-88-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook