(2-Aminocarbonylphenyl)boronic acid

C₇H₈BNO₃CAS 380430-54-6164.95 g/mol

Open in Covalent MOL file

Amide Boronic acid

Properties

Molecular formula: C₇H₈BNO₃
Molar mass: 164.95 g/mol
Exact mass: 165.0597 Da
logP: -1.53Crippen estimate
Polar surface area: 83.6 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

380430-54-6

SMILES

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

InChIKey

LBWJTKOVBMVJJX-UHFFFAOYSA-N

InChI

InChI=1S/C7H8BNO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,11-12H,(H2,9,10)

Weigh it out

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

Names and synonyms

1 names

2-Aminocarbonylphenylboronic acid

Work with (2-Aminocarbonylphenyl)boronic 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-Carboxyphenylboronic acid149105-19-159 % similar 2-Acetylphenylboronic acid308103-40-458 % similar 1-Methyl 2-boronobenzoate374538-03-153 % similar 1-Ethyl 2-boronobenzoate380430-53-549 % similar o-Toluamide527-85-548 % similar 3-(Aminocarbonyl)-4-fluorobenzeneboronic acid874219-34-846 % similar B-(2-Aminophenyl)boronic acid5570-18-344 % similar 2-(Trifluoromethoxy)benzamide127979-74-242 % similar

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

Same formula

4-Carbamoylphenylboronic acid123088-59-5 3-Carbamoylphenylboronic acid351422-73-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook