(2-aminophenyl)boronic acid

• ChemBase ID: 85553
• Molecular Formular: C6H8BNO2
• Molecular Mass: 136.94422
• Monoisotopic Mass: 137.0648089
• SMILES: B(c1c(cccc1)N)(O)O
• Canonical SMILES: OB(c1ccccc1N)O
• InChI: InChI=1S/C6H8BNO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H,8H2
• InChIKey: DIRRKLFMHQUJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminophenyl)boronic acid
• IUPAC Traditional name: 2-aminophenylboronic acid
• Synonyms: 2-AMINOPHENYLBORONIC ACID; 2-Aminophenylboronic acid; 2-Aminobenzeneboronic acid; 2-Boronoaniline; 2-Aminobenzeneboronic acid; 2-氨基苯硼酸

Database IDs

• CAS Number: 5570-18-3
• EC Number: 000-000-0
• MDL Number: MFCD01074645
• Beilstein Number: 2962939
• PubChem SID: 162072669
• PubChem CID: 2773216

CALCULATED PROPERTIES

• Acid pKa: 8.854004
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.85537076
• LogD (pH = 7.4): 0.8416598
• Log P: 0.8566
• Molar Refractivity: 35.3039 cm^3
• Polarizability: 14.673105 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-160°C; 188-190°C

Safety Information

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