3-Aminophenylboronic acid monohydrate

C₆H₁₀BNO₃CAS 206658-89-1154.96 g/mol

Open in Covalent MOL file

Boronic acid Primary amine

Properties

Molecular formula: C₆H₁₀BNO₃
Molar mass: 154.96 g/mol
Exact mass: 155.0754 Da
logP: -1.88Crippen estimate
Polar surface area: 98.0 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation91.7% of notifiers

Aggregated from 48 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

206658-89-1

SMILES

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

InChIKey

XAEOVQODHLLNKX-UHFFFAOYSA-N

InChI

InChI=1S/C6H8BNO2.H2O/c8-6-3-1-2-5(4-6)7(9)10;/h1-4,9-10H,8H2;1H2

Weigh it out

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

Work with 3-Aminophenylboronic acid monohydrate

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 acid30418-59-8Anhydrous (3-Aminophenyl)boronic acid hemisulfate66472-86-4Salt 3-Aminophenylboronic acid hydrochloride85006-23-1Salt

Similar compounds

1,3-Benzenediboronic acid4612-28-658 % similar 3-Chlorophenylboronic acid63503-60-648 % similar 3-Fluorophenylboronic acid768-35-448 % similar (3-Hydroxyphenyl)boronic acid87199-18-648 % similar 4-Aminophenylboronic acid89415-43-048 % similar 3-Methylphenylboronic acid17933-03-847 % similar 3-Iodophenylboronic acid221037-98-547 % similar Biphenyl-3-boronic acid5122-95-247 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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