(3-amino-4-methylphenyl)boronic acid hydrochloride

• ChemBase ID: 74652
• Molecular Formular: C7H11BClNO2
• Molecular Mass: 187.43174
• Monoisotopic Mass: 187.05713668
• SMILES: Nc1c(ccc(c1)B(O)O)C.Cl
• Canonical SMILES: OB(c1ccc(c(c1)N)C)O.Cl
• InChI: InChI=1S/C7H10BNO2.ClH/c1-5-2-3-6(8(10)11)4-7(5)9;/h2-4,10-11H,9H2,1H3;1H
• InChIKey: BKFDOPYYSBQWIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-4-methylphenyl)boronic acid hydrochloride
• IUPAC Traditional name: 3-amino-4-methylphenylboronic acid hydrochloride
• Synonyms: 3-Amino-4-methylbenzeneboronic acid hydrochloride; 3-AMINO-4-METHYLPHENYLBORONIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 22237-12-3; 352525-95-2
• MDL Number: MFCD01632201
• PubChem SID: 162039571
• PubChem CID: 16427087

CALCULATED PROPERTIES

• Acid pKa: 8.887802
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.32197
• LogD (pH = 7.4): 1.3099535
• Log P: 1.3238
• Molar Refractivity: 40.3451 cm^3
• Polarizability: 16.43631 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-242°C°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%