3-(Dimethylamino)benzeneboronic acid

C₈H₁₂BNO₂CAS 178752-79-9165.00 g/mol

Open in Covalent MOL file

Boronic acid Tertiary amine

Properties

Molecular formula: C₈H₁₂BNO₂
Molar mass: 165.00 g/mol
Exact mass: 165.0961 Da
logP: -0.57Crippen estimate
Polar surface area: 43.7 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

178752-79-9

SMILES

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

InChIKey

YZQQHZXHCXAJAV-UHFFFAOYSA-N

InChI

InChI=1S/C8H12BNO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6,11-12H,1-2H3

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Names and synonyms

1 names

3-Dimethylaminophenylboronic acid

Work with 3-(Dimethylamino)benzeneboronic 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-(Dimethylamino)phenylboronic acid hydrochloride (contains varying amounts of anhydride)1256355-23-3Salt

Similar compounds

1,3-Benzenediboronic acid4612-28-658 % similar 3-Chlorophenylboronic acid63503-60-653 % similar 3-Methylphenylboronic acid17933-03-852 % similar 3-(Dimethylamino)phenol99-07-052 % similar 3-Chloro-N,N-dimethylbenzenamine6848-13-150 % similar Dimethyl-m-toluidine121-72-248 % similar 3-Fluorophenylboronic acid768-35-448 % similar (3-Hydroxyphenyl)boronic acid87199-18-648 % similar

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

Same formula

4-(Dimethylamino)phenylboronic acid28611-39-4

Elsewhere

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