{4-[(N-hydroxyformamido)methyl]phenyl}boronic acid

• ChemBase ID: 298372
• Molecular Formular: C8H10BNO4
• Molecular Mass: 194.9803
• Monoisotopic Mass: 195.07028821
• SMILES: B(c1ccc(cc1)CN(C=O)O)(O)O
• Canonical SMILES: OB(c1ccc(cc1)CN(C=O)O)O
• InChI: InChI=1S/C8H10BNO4/c11-6-10(14)5-7-1-3-8(4-2-7)9(12)13/h1-4,6,12-14H,5H2
• InChIKey: YPLDQIULWVMLDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(N-hydroxyformamido)methyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(N-hydroxyformamido)methyl]phenylboronic acid
• Synonyms: 4-(Methoxyaminocarbonyl)phenylboronic acid; 4-(Methoxycarbamoyl)benzeneboronic acid; 4-(甲氧基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850568-17-1
• MDL Number: MFCD04115670
• PubChem SID: 180683903
• PubChem CID: 73995540

CALCULATED PROPERTIES

• Acid pKa: 8.126462
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.27097994
• LogD (pH = 7.4): 0.19539683
• Log P: 0.272
• Molar Refractivity: 45.7948 cm^3
• Polarizability: 19.087069 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-136°C

Safety Information

• 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: 97%