[3-(prop-2-enamido)phenyl]boronic acid

• ChemBase ID: 64214
• Molecular Formular: C9H10BNO3
• Molecular Mass: 190.9916
• Monoisotopic Mass: 191.07537359
• SMILES: c1cc(cc(c1)NC(=O)C=C)B(O)O
• Canonical SMILES: C=CC(=O)Nc1cccc(c1)B(O)O
• InChI: InChI=1S/C9H10BNO3/c1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h2-6,13-14H,1H2,(H,11,12)
• InChIKey: ULVXDHIJOKEBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(prop-2-enamido)phenyl]boronic acid
• IUPAC Traditional name: 3-(prop-2-enamido)phenylboronic acid
• Synonyms: (m-Acrylamidophenyl)boronic acid; 3-(Acrylamido)phenylboronic acid; 3-[(Prop-2-enoyl)amino]benzeneboronic acid; 3-(Acryloylamino)benzeneboronic acid; (3-Acrylamidophenyl)boronic acid

Database IDs

• CAS Number: 99349-68-5
• MDL Number: MFCD09025755
• PubChem SID: 162029953
• PubChem CID: 10321331

CALCULATED PROPERTIES

• Acid pKa: 8.679245
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7175142
• LogD (pH = 7.4): 1.6956664
• Log P: 1.7178
• Molar Refractivity: 50.1142 cm^3
• Polarizability: 20.015299 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%