[4-(benzylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 74676
• Molecular Formular: C14H14BNO3
• Molecular Mass: 255.07686
• Monoisotopic Mass: 255.10667371
• SMILES: N(C(=O)c1ccc(cc1)B(O)O)Cc1ccccc1
• Canonical SMILES: OB(c1ccc(cc1)C(=O)NCc1ccccc1)O
• InChI: InChI=1S/C14H14BNO3/c17-14(16-10-11-4-2-1-3-5-11)12-6-8-13(9-7-12)15(18)19/h1-9,18-19H,10H2,(H,16,17)
• InChIKey: AAUCAVUVHBOOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(benzylcarbamoyl)phenylboronic acid
• Synonyms: 4-(N-Benzylaminocarbonyl)benzeneboronic acid 98%; 4-(N-BENZYLAMINOCARBONYL)PHENYLBORONIC ACID; 4-(Benzylaminocarbonyl)phenylboronic acid; N-Benzyl 4-boronobenzamide; 4-(Benzylcarbamoyl)benzeneboronic acid; 4-(苄基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 252663-47-1
• MDL Number: MFCD03411953
• PubChem SID: 162039595
• PubChem CID: 2773243

CALCULATED PROPERTIES

• Acid pKa: 8.5975275
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.313655
• LogD (pH = 7.4): 2.287421
• Log P: 2.314
• Molar Refractivity: 69.1912 cm^3
• Polarizability: 27.79653 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-218°C; 212-218°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• 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%