1-Methyl 4-borono-3-chlorobenzoate

C₈H₈BClO₄CAS 603122-80-1214.41 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

603122-80-1

SMILES

COC(=O)c1ccc(B(O)O)c(Cl)c1

InChIKey

ITEQHBSWRMYSRP-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

4 names

Benzoic acid, 4-borono-3-chloro-, 1-methyl ester
[2-Chloro-4-(methoxycarbonyl)phenyl]boronic acid
[2-Chloro-4-[(methyloxy)carbonyl]phenyl]boronic acid
[4-(Methoxycarbonyl)-2-chlorophenyl]boronic acid

Work with 1-Methyl 4-borono-3-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

Methyl 3-chloro-4-hydroxybenzoate3964-57-663 % similar 2-Amino-4-(methoxycarbonyl)benzeneboronic acid hydrochloride380430-55-761 % similar 4-Borono-3-chlorobenzoic acid851335-09-660 % similar 1-Methyl 4-borono-3-nitrobenzoate85107-55-759 % similar Methyl 3-chloro-4-methoxybenzoate37908-98-859 % similar 4-Chloro-3-methylbenzoic acid methyl ester91367-05-457 % similar Methyl 3,5-dichloro-4-hydroxybenzoate3337-59-555 % similar 1-Methyl 2-boronobenzoate374538-03-154 % similar

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

Same formula

1-Methyl 5-borono-2-chlorobenzoate874219-45-1

Elsewhere

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