(3-formamidophenyl)boronic acid

• ChemBase ID: 298268
• Molecular Formular: C7H8BNO3
• Molecular Mass: 164.95432
• Monoisotopic Mass: 165.05972352
• SMILES: B(c1cccc(c1)NC=O)(O)O
• Canonical SMILES: O=CNc1cccc(c1)B(O)O
• InChI: InChI=1S/C7H8BNO3/c10-5-9-7-3-1-2-6(4-7)8(11)12/h1-5,11-12H,(H,9,10)
• InChIKey: NBCSHLZUEWFNQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-formamidophenyl)boronic acid
• IUPAC Traditional name: 3-formamidophenylboronic acid
• Synonyms: 3-Aminocarbonylphenylboronic acid; 3-Carbamoylphenylboronic acid; 3-Carbamoylbenzeneboronic acid; 3-氨甲酰基苯硼酸

Database IDs

• CAS Number: 351422-73-6
• MDL Number: MFCD03411948
• PubChem SID: 180683799
• PubChem CID: 59683020

CALCULATED PROPERTIES

• Acid pKa: 8.681233
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8636155
• LogD (pH = 7.4): 0.84186506
• Log P: 0.8639
• Molar Refractivity: 40.976 cm^3
• Polarizability: 16.588814 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-238°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%