[4-(methylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 69370
• Molecular Formular: C8H10BNO3
• Molecular Mass: 178.9809
• Monoisotopic Mass: 179.07537359
• SMILES: c1(ccc(cc1)C(=O)NC)B(O)O
• Canonical SMILES: CNC(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C8H10BNO3/c1-10-8(11)6-2-4-7(5-3-6)9(12)13/h2-5,12-13H,1H3,(H,10,11)
• InChIKey: UWKSYZHFTGONHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(methylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(methylcarbamoyl)phenylboronic acid
• Synonyms: 4-(Methylcarbamoyl)benzeneboronic acid; 4-(N-Methylaminocarbonyl)phenylboronic acid

Database IDs

• CAS Number: 121177-82-0
• MDL Number: MFCD03788427
• PubChem SID: 162035096
• PubChem CID: 2773526

CALCULATED PROPERTIES

• Acid pKa: 8.598933
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5370561
• LogD (pH = 7.4): 0.5109044
• Log P: 0.5374
• Molar Refractivity: 44.5786 cm^3
• Polarizability: 18.223175 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-220°C

Safety Information

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

Product Information

• Purity: 95+%; 98%