{4-[(2-cyanoethyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 88088
• Molecular Formular: C10H11BN2O3
• Molecular Mass: 218.01694
• Monoisotopic Mass: 218.08627262
• SMILES: B(c1ccc(cc1)C(=O)NCCC#N)(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(=O)NCCC#N)O
• InChI: InChI=1S/C10H11BN2O3/c12-6-1-7-13-10(14)8-2-4-9(5-3-8)11(15)16/h2-5,15-16H,1,7H2,(H,13,14)
• InChIKey: QIZJQVHZGULPAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-cyanoethyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(2-cyanoethyl)carbamoyl]phenylboronic acid
• Synonyms: 4-(2-Cyanoethylaminocarbonyl)benzeneboronic acid 96%; 4-(2-CYANOETHYLAMINOCARBONYL)PHENYLBORONIC ACID; 4-(2-Cyanoethylaminocarbonyl)phenylboronic acid; 4-(2-Cyanoethylaminocarbonyl)benzeneboronic acid; 4-(2-氰基乙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850568-16-0
• MDL Number: MFCD04115669
• PubChem SID: 162075128
• PubChem CID: 3564498

CALCULATED PROPERTIES

• Acid pKa: 8.59818
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.09765549
• LogD (pH = 7.4): 0.07145976
• Log P: 0.098
• Molar Refractivity: 54.3419 cm^3
• Polarizability: 21.76531 Å^3
• Polar Surface Area: 93.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-170°C; 166-170°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%