3-Aminophenylboronic acid

C₆H₈BNO₂CAS 30418-59-8136.94 g/mol

Open in Covalent MOL file

Boronic acid Primary amine

Properties

Molecular formula: C₆H₈BNO₂
Molar mass: 136.94 g/mol
Exact mass: 137.0648 Da
logP: -1.05Crippen estimate
Polar surface area: 66.5 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation97.8% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H335 May cause respiratory irritation95.6% of notifiers

Aggregated from 45 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

30418-59-8

SMILES

Nc1cccc(B(O)O)c1

InChIKey

JMZFEHDNIAQMNB-UHFFFAOYSA-N

InChI

InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2

Weigh it out

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

Names and synonyms

8 names

Boronic acid, B-(3-aminophenyl)-
Benzeneboronic acid, m-amino-
Boronic acid, (3-aminophenyl)-
B-(3-Aminophenyl)boronic acid
m-Aminobenzeneboronic acid
3-Aminobenzeneboronic acid
m-Aminophenylboronic acid
3-Aminophenyl(dihydroxy)borane

Work with 3-Aminophenylboronic 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

3-Aminophenylboronic acid monohydrate206658-89-1Hydrate (3-Aminophenyl)boronic acid hemisulfate66472-86-4Salt 3-Aminophenylboronic acid hydrochloride85006-23-1Salt

Similar compounds

1,3-Benzenediboronic acid4612-28-665 % similar 4-Aminophenylboronic acid89415-43-054 % similar 3-Chlorophenylboronic acid63503-60-654 % similar 3-Fluorophenylboronic acid768-35-454 % similar (3-Hydroxyphenyl)boronic acid87199-18-654 % similar M-Phenylenediamine108-45-252 % similar 3-Methylphenylboronic acid17933-03-852 % similar 3-Iodophenylboronic acid221037-98-552 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Methylpyridine-3-boronic acid148546-82-1 5-Methylpyridine-3-boronic acid173999-18-3 4-Methylpyridine-2-boronic acid372963-48-9 5-Methyl-2-pyridineboronic acid372963-49-0 6-Methylpyridine-2-boronic acid372963-50-3 (2-Aminophenyl)boronic acid5570-18-3 2-Methylpyridine-4-boronic acid579476-63-4 2-Methylpyridine-5-boronic acid659742-21-9

Elsewhere

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