(4-Aminophenyl)boronic acid hydrochloride

C₆H₉BClNO₂CAS 80460-73-7173.40 g/mol

Open in Covalent MOL file

Boronic acid Primary amine

Properties

Molecular formula: C₆H₉BClNO₂
Molar mass: 173.40 g/mol
Exact mass: 173.0415 Da
logP: -0.63Crippen estimate
Polar surface area: 66.5 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed87% of notifiers
H315 Causes skin irritation15.2% of notifiers
H319 Causes serious eye irritation15.2% of notifiers
H335 May cause respiratory irritation15.2% of notifiers

Aggregated from 46 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

80460-73-7

SMILES

B(C1=CC=C(C=C1)N)(O)O.Cl

InChIKey

QBYGJJSFMOVYOA-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

4-Aminophenylboronic acid hydrochloride

Work with (4-Aminophenyl)boronic acid hydrochloride

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.

4-Aminophenylboronic acid89415-43-0Free base

Similar compounds

1,4-Benzenediboronic acid4612-26-457 % similar 1,4-Diaminobenzene dihydrochloride624-18-057 % similar 4-Aminomethylphenylboronic acid hydrochloride75705-21-455 % similar 4,4'-Biphenyldiboronic acid4151-80-850 % similar 4-Aminophenol hydrochloride51-78-550 % similar [1,1′-Biphenyl]-4,4′-diamine hydrochloride (1:2)531-85-150 % similar 3-Aminophenylboronic acid30418-59-848 % similar 4-Hydroxyphenylboronic acid71597-85-846 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Aminophenylboronic acid hydrochloride85006-23-1 (2-Aminophenyl)boronic acid hydrochloride863753-30-4

Elsewhere

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