[3-(benzylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 88614
• Molecular Formular: C14H14BNO3
• Molecular Mass: 255.07686
• Monoisotopic Mass: 255.10667371
• SMILES: B(c1cc(ccc1)C(=O)NCc1ccccc1)(O)O
• Canonical SMILES: O=C(c1cccc(c1)B(O)O)NCc1ccccc1
• InChI: InChI=1S/C14H14BNO3/c17-14(16-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)15(18)19/h1-9,18-19H,10H2,(H,16,17)
• InChIKey: OBCLAQJSSJOSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(benzylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(benzylcarbamoyl)phenylboronic acid
• Synonyms: 3-(N-Benzylaminocarbonyl)benzeneboronic acid; 3-(Benzylcarbamoyl)benzeneboronic acid 98%; 3-(Benzylaminocarbonyl)phenylboronic acid; 3-(Benzylcarbamoyl)benzeneboronic acid; 3-(N-BENZYLAMINOCARBONYL)PHENYLBORONIC ACID; (3-(BenzylcarbaMoyl)phenyl)boronic acid; 3-(苄基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 625470-96-4; 397843-71-9
• MDL Number: MFCD04115688
• PubChem SID: 162075536
• PubChem CID: 3262053

CALCULATED PROPERTIES

• Acid pKa: 8.608938
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.313664
• LogD (pH = 7.4): 2.2880907
• Log P: 2.314
• Molar Refractivity: 69.1912 cm^3
• Polarizability: 27.795712 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-230°C; 224-230°C

Safety Information

• Storage Warning: Irritant
• 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%; 98%