2-methoxy-3-nitrophenol

• ChemBase ID: 798826
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: c1(c(c(ccc1)[N+](=O)[O-])OC)O
• Canonical SMILES: COc1c(O)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO4/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4,9H,1H3
• InChIKey: JBDBITFUVSELQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-nitrophenol
• IUPAC Traditional name: 2-methoxy-3-nitrophenol
• Synonyms: 2-methoxy-3-nitrophenol

Database IDs

• CAS Number: 20734-71-8

CALCULATED PROPERTIES

• Acid pKa: 8.5483675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4516083
• LogD (pH = 7.4): 1.4224323
• Log P: 1.4519935
• Molar Refractivity: 40.8226 cm^3
• Polarizability: 15.421229 Å^3
• Polar Surface Area: 72.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%