[4-(methoxycarbamoyl)phenyl]boronic acid

• ChemBase ID: 88077
• Molecular Formular: C8H10BNO4
• Molecular Mass: 194.9803
• Monoisotopic Mass: 195.07028821
• SMILES: B(c1ccc(cc1)C(=O)NOC)(O)O
• Canonical SMILES: CONC(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C8H10BNO4/c1-14-10-8(11)6-2-4-7(5-3-6)9(12)13/h2-5,12-13H,1H3,(H,10,11)
• InChIKey: MZZWCLBDQROHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(methoxycarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(methoxycarbamoyl)phenylboronic acid
• Synonyms: 4-(O-METHYLHYDROXYLAMINOCARBONYL)PHENYLBORONIC ACID; 4-(O-Methylhydroxylaminocarbonyl)benzeneboronic acid 97%

Database IDs

• CAS Number: 850568-17-1
• MDL Number: MFCD04115670
• PubChem SID: 162075117
• PubChem CID: 3379984

CALCULATED PROPERTIES

• Acid pKa: 8.562294
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8082259
• LogD (pH = 7.4): 0.7798479
• Log P: 0.8086
• Molar Refractivity: 45.9288 cm^3
• Polarizability: 18.950891 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-136°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%