{3-[(prop-2-en-1-yl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 88078
• Molecular Formular: C10H12BNO3
• Molecular Mass: 205.01818
• Monoisotopic Mass: 205.09102365
• SMILES: B(c1cc(ccc1)C(=O)NCC=C)(O)O
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C10H12BNO3/c1-2-6-12-10(13)8-4-3-5-9(7-8)11(14)15/h2-5,7,14-15H,1,6H2,(H,12,13)
• InChIKey: BGDGMVTUXWBLLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(prop-2-en-1-yl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(prop-2-en-1-yl)carbamoyl]phenylboronic acid
• Synonyms: 3-(Allylaminocarbonyl)benzeneboronic acid 97%; N-Allyl 3-boronobenzamide; 3-Allylcarbamoylbenzeneboronic acid; 3-丙烯基氨甲酰基苯硼酸

Database IDs

• CAS Number: 850567-29-2
• MDL Number: MFCD04115702
• PubChem SID: 162075118
• PubChem CID: 3505312

CALCULATED PROPERTIES

• Acid pKa: 8.608957
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2776638
• LogD (pH = 7.4): 1.2520918
• Log P: 1.278
• Molar Refractivity: 53.7413 cm^3
• Polarizability: 21.650208 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-96°C; 92-96°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: 96%