(2-methoxy-5-nitrophenyl)boronic acid

• ChemBase ID: 803394
• Molecular Formular: C7H8BNO5
• Molecular Mass: 196.95312
• Monoisotopic Mass: 197.04955276
• SMILES: B(O)(O)c1c(ccc(c1)[N+](=O)[O-])OC
• Canonical SMILES: COc1ccc(cc1B(O)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H8BNO5/c1-14-7-3-2-5(9(12)13)4-6(7)8(10)11/h2-4,10-11H,1H3
• InChIKey: CCKCSFVTRYBXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxy-5-nitrophenyl)boronic acid
• IUPAC Traditional name: 2-methoxy-5-nitrophenylboronic acid
• Synonyms: (2-METHOXY-5-NITROPHENYL)-BORONIC ACID

Database IDs

• CAS Number: 677746-35-9

CALCULATED PROPERTIES

• Acid pKa: 8.068248
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3395343
• LogD (pH = 7.4): 1.2566276
• Log P: 1.3407
• Molar Refractivity: 43.3872 cm^3
• Polarizability: 18.024849 Å^3
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%