[3-(aminomethyl)phenyl]boronic acid hydrochloride

• ChemBase ID: 63994
• Molecular Formular: C7H11BClNO2
• Molecular Mass: 187.43174
• Monoisotopic Mass: 187.05713668
• SMILES: B(c1cc(CN)ccc1)(O)O.Cl
• Canonical SMILES: NCc1cccc(c1)B(O)O.Cl
• InChI: InChI=1S/C7H10BNO2.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4,10-11H,5,9H2;1H
• InChIKey: NPTBTFRGCBFYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(aminomethyl)phenyl]boronic acid hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)phenylboronic acid hydrochloride
• Synonyms: (3-Aminomethyl)benzeneboronic acid hydrochloride; 3-(Aminomethyl)phenylboronic acid hydrochloride; 3-(Aminomethyl)benzeneboronic acid hydrochloride; (3-AMINOMETHYLPHENYL)BORONIC ACID HYDROCHLORIDE; 3-Aminomethylphenylboronic acid hydrochloride; 3-(氨甲基)苯硼酸盐酸盐

Database IDs

• CAS Number: 352525-94-1; 146285-80-5
• MDL Number: MFCD02093050
• PubChem SID: 162029733
• PubChem CID: 16427085

CALCULATED PROPERTIES

• Acid pKa: 8.473267
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.4992185
• LogD (pH = 7.4): -1.0757028
• Log P: -0.17109197
• Molar Refractivity: 39.0769 cm^3
• Polarizability: 16.896778 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-250°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 98%