(4-formamidophenyl)boronic acid

• ChemBase ID: 298423
• Molecular Formular: C7H8BNO3
• Molecular Mass: 164.95432
• Monoisotopic Mass: 165.05972352
• SMILES: B(c1ccc(cc1)NC=O)(O)O
• Canonical SMILES: OB(c1ccc(cc1)NC=O)O
• InChI: InChI=1S/C7H8BNO3/c10-5-9-7-3-1-6(2-4-7)8(11)12/h1-5,11-12H,(H,9,10)
• InChIKey: NGEUUNZJMUSZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-formamidophenyl)boronic acid
• IUPAC Traditional name: 4-formamidophenylboronic acid
• Synonyms: 4-Aminocarbonylphenylboronic acid; 4-Carbamoylphenylboronic acid; 4-Carbamoylbenzeneboronic acid; 4-氨甲酰基苯硼酸

Database IDs

• CAS Number: 123088-59-5
• MDL Number: MFCD03411940
• PubChem SID: 180683954
• PubChem CID: 73995576

CALCULATED PROPERTIES

• Acid pKa: 8.777575
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.86367214
• LogD (pH = 7.4): 0.8461608
• Log P: 0.8639
• Molar Refractivity: 40.976 cm^3
• Polarizability: 16.588821 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242-252°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%