[4-(methoxycarbonyl)-3-nitrophenyl]boronic acid

• ChemBase ID: 294912
• Molecular Formular: C8H8BNO6
• Molecular Mass: 224.96322
• Monoisotopic Mass: 225.04446738
• SMILES: OB(c1ccc(C(=O)OC)c([N+](=O)[O-])c1)O
• Canonical SMILES: COC(=O)c1ccc(cc1[N+](=O)[O-])B(O)O
• InChI: InChI=1S/C8H8BNO6/c1-16-8(11)6-3-2-5(9(12)13)4-7(6)10(14)15/h2-4,12-13H,1H3
• InChIKey: NLNDQDNATQPFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(methoxycarbonyl)-3-nitrophenyl]boronic acid
• IUPAC Traditional name: 4-(methoxycarbonyl)-3-nitrophenylboronic acid
• Synonyms: 4-Methoxycarbonyl-3-nitrophenylboronic acid

Database IDs

• CAS Number: 85107-56-8
• MDL Number: MFCD12032027
• PubChem SID: 180680443
• PubChem CID: 44558186

CALCULATED PROPERTIES

• Acid pKa: 8.210689
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.74016
• LogD (pH = 7.4): 1.6788576
• Log P: 1.741
• Molar Refractivity: 48.9493 cm^3
• Polarizability: 19.991095 Å^3
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%