[4-(aminomethyl)phenyl]boronic acid hydrochloride

• ChemBase ID: 10017
• Molecular Formular: C7H11BClNO2
• Molecular Mass: 187.43174
• Monoisotopic Mass: 187.05713668
• SMILES: c1c(ccc(c1)B(O)O)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)B(O)O.Cl
• InChI: InChI=1S/C7H10BNO2.ClH/c9-5-6-1-3-7(4-2-6)8(10)11;/h1-4,10-11H,5,9H2;1H
• InChIKey: HUZNRXFJHYNUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(aminomethyl)phenyl]boronic acid hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)phenylboronic acid hydrochloride
• Synonyms: 4-Aminomethylphenylboronic acid hydrochloride; 4-(Aminomethyl)benzeneboronic acid hydrochloride 97%; 4-(Aminomethyl)phenylboronic acid hydrochloride; 4-Boronobenzylamine hydrochloride; 4-(Aminomethyl)benzeneboronic acid hydrochloride; 4-(氨甲基)苯硼酸盐酸盐

Database IDs

• CAS Number: 75705-21-4
• MDL Number: MFCD01632199
• PubChem SID: 160973324
• PubChem CID: 2734311

CALCULATED PROPERTIES

• Acid pKa: 8.53718
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5159934
• LogD (pH = 7.4): -1.1192559
• Log P: -0.1692089
• Molar Refractivity: 39.0769 cm^3
• Polarizability: 16.896729 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-250°C; 240-250°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%; 97%; 98%