4-(dihydroxyboranyl)-2-nitrobenzoic acid

• ChemBase ID: 803393
• Molecular Formular: C7H6BNO6
• Molecular Mass: 210.93664
• Monoisotopic Mass: 211.02881732
• SMILES: B(O)(O)c1cc(c(cc1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C(=O)O)B(O)O
• InChI: InChI=1S/C7H6BNO6/c10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15/h1-3,12-13H,(H,10,11)
• InChIKey: APQGIZKNZHGXTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dihydroxyboranyl)-2-nitrobenzoic acid
• IUPAC Traditional name: 4-(dihydroxyboranyl)-2-nitrobenzoic acid
• Synonyms: 3-NITRO-4-CARBOXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 80500-28-3

CALCULATED PROPERTIES

• Acid pKa: 1.1916928
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.480155
• LogD (pH = 7.4): -2.6017597
• Log P: 1.1093
• Molar Refractivity: 44.1802 cm^3
• Polarizability: 17.951906 Å^3
• Polar Surface Area: 120.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%