chempirical

2-Chloro-4-(methoxycarbonyl)benzeneboronic acid

C8H8BClO4CAS 603122-80-1214.41 g/mol

Open in Covalent MOL file
OOBOHOHCl
Aryl halideBoronic acidEster

Properties

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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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

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Names and synonyms

5 names
  • 1-Methyl 4-borono-3-chlorobenzoate
  • 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 2-Chloro-4-(methoxycarbonyl)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

2-Fluoro-4-(methoxycarbonyl)benzeneboronic acid603122-84-566 % similar Methyl 3,4-dichlorobenzoate2905-68-265 % similar Methyl 3-chloro-4-hydroxybenzoate3964-57-663 % similar 2-Fluoro-5-(methoxycarbonyl)phenylboronic acid850568-04-662 % similar 2-Amino-4-(methoxycarbonyl)benzeneboronic acid hydrochloride380430-55-761 % similar Methyl 3-chloro-4-methylbenzoate56525-63-460 % similar 4-Borono-3-chlorobenzoic acid851335-09-660 % similar 1-Methyl 4-borono-3-nitrobenzoate85107-55-759 % similar

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

Same formula

3-Chloro-4-(methoxycarbonyl)benzeneboronic acid603122-82-3 1-Methyl 5-borono-2-chlorobenzoate874219-45-1

Elsewhere

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