(2-methyl-3-nitrophenyl)boronic acid

• ChemBase ID: 811329
• Molecular Formular: C7H8BNO4
• Molecular Mass: 180.95372
• Monoisotopic Mass: 181.05463814
• SMILES: B(O)(O)c1c(c(ccc1)[N+](=O)[O-])C
• Canonical SMILES: OB(c1cccc(c1C)[N+](=O)[O-])O
• InChI: InChI=1S/C7H8BNO4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4,10-11H,1H3
• InChIKey: OZOLRGZAVBQRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-3-nitrophenyl)boronic acid
• IUPAC Traditional name: 2-methyl-3-nitrophenylboronic acid
• Synonyms: 2-METHYL-3-NITROPHENYLBORONIC ACID

Database IDs

• CAS Number: 1072945-60-8

CALCULATED PROPERTIES

• Acid pKa: 8.496243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0601645
• LogD (pH = 7.4): 2.0273006
• Log P: 2.0606
• Molar Refractivity: 41.9652 cm^3
• Polarizability: 17.219501 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%