2-(N,N-Dimethylaminomethyl)phenylboronic acid

C₉H₁₄BNO₂CAS 85107-53-5179.03 g/mol

Open in Covalent MOL file

Boronic acid Tertiary amine

Properties

Molecular formula: C₉H₁₄BNO₂
Molar mass: 179.03 g/mol
Exact mass: 179.1118 Da
logP: -0.57Crippen estimate
Polar surface area: 43.7 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation96.9% of notifiers

Aggregated from 32 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

85107-53-5

SMILES

B(C1=CC=CC=C1CN(C)C)(O)O

InChIKey

VUDCTLOJEPCNRS-UHFFFAOYSA-N

InChI

InChI=1S/C9H14BNO2/c1-11(2)7-8-5-3-4-6-9(8)10(12)13/h3-6,12-13H,7H2,1-2H3

Weigh it out

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

Work with 2-(N,N-Dimethylaminomethyl)phenylboronic 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-Ethylphenylboronic Acid (contains varying amounts of Anhydride)90002-36-163 % similar 2-Hydroxymethylphenylboronic acid87199-14-255 % similar [2-(Bromomethyl)phenyl]boronic acid91983-14-153 % similar 2-Methoxymethylphenylboronic acid126617-98-953 % similar 2-Methylphenylboronic acid16419-60-644 % similar Dimethylbenzylamine103-83-342 % similar 2-(N,N-Dimethylsulphamoyl)benzeneboronic acid178432-25-241 % similar (2-Bromophenyl)boronic acid244205-40-141 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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