3-methoxy-2-nitrophenol

• ChemBase ID: 117056
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: [N+](=O)(c1c(O)cccc1OC)[O-]
• Canonical SMILES: COc1cccc(c1[N+](=O)[O-])O
• InChI: InChI=1S/C7H7NO4/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,9H,1H3
• InChIKey: URFJTCWCTWGRBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16876801
• PubChem SID: 162102727
• PubChem CID: 15654643

CALCULATED PROPERTIES

• Acid pKa: 6.5172944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4125457
• LogD (pH = 7.4): 0.54656845
• Log P: 1.4519935
• Molar Refractivity: 41.8268 cm^3
• Polarizability: 15.422402 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.485

Product Information

• Purity: 95%