1-Methyl 5-borono-2-chlorobenzoate

C8H8BClO4CAS 874219-45-1214.41 g/mol

Open in Covalent MOL file
OOBOHHOCl
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

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

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

4-Fluoro-3-(methoxycarbonyl)phenylboronic acid874219-35-966 % similar 3-Fluoro-4-(methoxycarbonyl)benzeneboronic acid505083-04-562 % similar Methyl 2,5-dichlorobenzoate2905-69-362 % similar 2-Chloro-5-(dihydroxyboranyl)benzoic acid913835-32-260 % similar Methyl-5-amino-2-chlorobenzoate42122-75-859 % similar 3-(Methoxycarbonyl)benzeneboronic acid99769-19-459 % similar Methyl 2-chlorobenzoate610-96-858 % similar 4-Methoxycarbonylphenylboronic acid99768-12-456 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-4-(methoxycarbonyl)benzeneboronic acid603122-80-1 3-Chloro-4-(methoxycarbonyl)benzeneboronic acid603122-82-3

Elsewhere

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