{3-[(N-methylformamido)methyl]phenyl}boronic acid

• ChemBase ID: 298225
• Molecular Formular: C9H12BNO3
• Molecular Mass: 193.00748
• Monoisotopic Mass: 193.09102365
• SMILES: B(c1cccc(c1)CN(C)C=O)(O)O
• Canonical SMILES: O=CN(Cc1cccc(c1)B(O)O)C
• InChI: InChI=1S/C9H12BNO3/c1-11(7-12)6-8-3-2-4-9(5-8)10(13)14/h2-5,7,13-14H,6H2,1H3
• InChIKey: VTWUXTLEDMCYTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(N-methylformamido)methyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(N-methylformamido)methyl]phenylboronic acid
• Synonyms: 3-(Ethylcarbamoyl)benzeneboronic acid; 3-(乙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850567-21-4
• MDL Number: MFCD04115689
• PubChem SID: 180683756
• PubChem CID: 73995413

CALCULATED PROPERTIES

• Acid pKa: 8.73114
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.72844636
• LogD (pH = 7.4): 0.70900387
• Log P: 0.7287
• Molar Refractivity: 48.9269 cm^3
• Polarizability: 20.267946 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-116°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: 97%