3-methoxy-4-nitrophenol

• ChemBase ID: 69956
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: c1(cc(c(cc1)[N+](=O)[O-])OC)O
• Canonical SMILES: COc1cc(O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO4/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,9H,1H3
• InChIKey: VDQSACYMBGQMFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-nitrophenol
• IUPAC Traditional name: 3-methoxy-4-nitrophenol
• Synonyms: 3-Methoxy-4-nitrophenol

Database IDs

• CAS Number: 16292-95-8
• MDL Number: MFCD11840329
• PubChem SID: 162035681
• PubChem CID: 12900532

CALCULATED PROPERTIES

• Acid pKa: 7.117837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4417273
• LogD (pH = 7.4): 0.9936396
• Log P: 1.4519935
• Molar Refractivity: 40.8226 cm^3
• Polarizability: 15.419188 Å^3
• Polar Surface Area: 72.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%