1-Methyl 5-borono-2-chlorobenzoate

C₈H₈BClO₄CAS 874219-45-1214.41 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid Ester

Properties

Molecular formula: C₈H₈BClO₄
Molar mass: 214.41 g/mol
Exact mass: 214.0204 Da
logP: -0.19Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 2

Identifiers

CAS number

874219-45-1

SMILES

COC(=O)c1cc(B(O)O)ccc1Cl

InChIKey

YEPWHDGFBVDINZ-UHFFFAOYSA-N

InChI

InChI=1S/C8H8BClO4/c1-14-8(11)6-4-5(9(12)13)2-3-7(6)10/h2-4,12-13H,1H3

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 5-borono-2-chloro-, 1-methyl ester
(4-Chloro-3-(methoxycarbonyl)phenyl)boronic acid

Work with 1-Methyl 5-borono-2-chlorobenzoate

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-(methoxycarbonyl)phenyl]boronic acid505083-04-562 % similar Methyl 2,5-dichlorobenzoate2905-69-362 % similar Methyl 2-chlorobenzoate610-96-858 % similar 4-(Methoxycarbonyl)phenylboronic acid99768-12-456 % similar Methyl 2-chloro-5-nitrobenzoate6307-82-052 % similar Methyl 2,3-dichlorobenzoate2905-54-651 % similar B-(4-Chloro-3-methoxyphenyl)boronic acid89694-47-351 % similar Methyl 2,4-dichlorobenzoate35112-28-850 % similar

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

Same formula

1-Methyl 4-borono-3-chlorobenzoate603122-80-1

Elsewhere

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