{4-[(N-methylformamido)methoxy]phenyl}boronic acid

• ChemBase ID: 298197
• Molecular Formular: C9H12BNO4
• Molecular Mass: 209.00688
• Monoisotopic Mass: 209.08593827
• SMILES: B(c1ccc(cc1)OCN(C)C=O)(O)O
• Canonical SMILES: OB(c1ccc(cc1)OCN(C=O)C)O
• InChI: InChI=1S/C9H12BNO4/c1-11(6-12)7-15-9-4-2-8(3-5-9)10(13)14/h2-6,13-14H,7H2,1H3
• InChIKey: IXCTWPJRGNZPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(N-methylformamido)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 4-[(N-methylformamido)methoxy]phenylboronic acid
• Synonyms: 4-(2-Hydroxyethylcarbamoyl)benzeneboronic acid; 4-(2-羟基乙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850593-04-3
• MDL Number: MFCD06659848
• PubChem SID: 180683728
• PubChem CID: 73995387

CALCULATED PROPERTIES

• Acid pKa: 8.867341
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9355146
• LogD (pH = 7.4): 0.9212189
• Log P: 0.9357
• Molar Refractivity: 49.676 cm^3
• Polarizability: 20.974741 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-230°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 98%