3-Borono-4-chlorobenzoic acid

C7H6BClO4CAS 913835-75-3200.38 g/mol

Open in Covalent MOL file
OHOClBHOOH
Aryl halideBoronic acidCarboxylic acid

Properties

Molecular formula
C7H6BClO4
Molar mass
200.38 g/mol
Exact mass
200.0048 Da
logP
-0.28Crippen estimate
Polar surface area
77.8 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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
913835-75-3
SMILES
O=C(O)c1ccc(Cl)c(B(O)O)c1
InChIKey
ZITWKFSVFMUWIE-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BClO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,12-13H,(H,10,11)

Weigh it out

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

Names and synonyms

3 names
  • Benzoic acid, 3-borono-4-chloro-
  • 5-Carboxy-2-chlorophenylboronic acid
  • 2-Chloro-5-carboxyphenylboronic acid

Work with 3-Borono-4-chlorobenzoic 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

3,4-Dichlorobenzoic acid51-44-564 % similar 3-Borono-4-fluorobenzoic acid874219-59-762 % similar 4-Chloro-3-hydroxybenzoic acid34113-69-458 % similar 4-Carboxy-2-fluorobenzeneboronic acid851335-07-458 % similar 3-Amino-4-chlorobenzoic acid2840-28-057 % similar 4-Chloro-3-fluorobenzoic acid403-17-857 % similar 4-Chloro-3-iodobenzoic acid42860-04-857 % similar 3-Bromo-4-chlorobenzoic acid42860-10-657 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Carboxy-3-chlorophenylboronic acid136496-72-5 4-Borono-3-chlorobenzoic acid851335-09-6 2-Chloro-5-(dihydroxyboranyl)benzoic acid913835-32-2

Elsewhere

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