2-Carboxyphenylboronic acid

C₇H₇BO₄CAS 149105-19-1165.94 g/mol

Open in Covalent MOL file

Boronic acid Carboxylic acid

Properties

Molecular formula: C₇H₇BO₄
Molar mass: 165.94 g/mol
Exact mass: 166.0437 Da
logP: -0.94Crippen estimate
Polar surface area: 77.8 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation15.2% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 46 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

149105-19-1

SMILES

B(C1=CC=CC=C1C(=O)O)(O)O

InChIKey

KWNPRVWFJOSGMZ-UHFFFAOYSA-N

InChI

InChI=1S/C7H7BO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,11-12H,(H,9,10)

Weigh it out

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

Names and synonyms

1 names

2-(Dihydroxyboranyl)benzoic acid

Work with 2-Carboxyphenylboronic 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

Phthalic acid88-99-362 % similar 2-Acetylphenylboronic acid308103-40-459 % similar (2-Aminocarbonylphenyl)boronic acid380430-54-659 % similar 2-Borono-5-fluorobenzoic acid874290-63-857 % similar Diphenic acid482-05-355 % similar Ammonium phthalate523-24-055 % similar 1-Methyl 2-boronobenzoate374538-03-154 % similar Salicylic acid69-72-752 % similar

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

Same formula

4-Carboxyphenylboronic acid14047-29-1 3-Carboxyphenylboronic acid25487-66-5

Elsewhere

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