(3-amino-4-methylphenyl)boronic acid

• ChemBase ID: 12382
• Molecular Formular: C7H10BNO2
• Molecular Mass: 150.9708
• Monoisotopic Mass: 151.08045897
• SMILES: c1c(c(cc(c1)B(O)O)N)C
• Canonical SMILES: OB(c1ccc(c(c1)N)C)O
• InChI: InChI=1S/C7H10BNO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,9H2,1H3
• InChIKey: PLTGUDDQNWJILD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-4-methylphenyl)boronic acid
• IUPAC Traditional name: 3-amino-4-methylphenylboronic acid
• Synonyms: 3-Amino-4-methylphenylboronic acid; 3-Amino-4-methylbenzeneboronic acid; 3-Amino-4-methylphenylboronic acid; 3-Amino-p-tolylboronic acid; 3-Amino-4-methylbenzeneboronic acid; 3-氨基-4-甲基苯硼酸

Database IDs

• CAS Number: 22237-12-3
• EC Number: 000-000-0
• MDL Number: MFCD01074640
• PubChem SID: 160975689
• PubChem CID: 2737803

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: ca 250°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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: 97%; 98%