(2-methoxy-4-nitrophenyl)methanol

• ChemBase ID: 806587
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: OCc1c(cc(cc1)[N+](=O)[O-])OC
• Canonical SMILES: COc1cc(ccc1CO)[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO4/c1-13-8-4-7(9(11)12)3-2-6(8)5-10/h2-4,10H,5H2,1H3
• InChIKey: IWXYLEKOKGKRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxy-4-nitrophenyl)methanol
• IUPAC Traditional name: (2-methoxy-4-nitrophenyl)methanol
• Synonyms: 2-METHOXY-4-NITROBENZYL ALCOHOL

Database IDs

• CAS Number: 136507-14-7

CALCULATED PROPERTIES

• Acid pKa: 14.395387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98820895
• LogD (pH = 7.4): 0.98820895
• Log P: 0.98820895
• Molar Refractivity: 45.6576 cm^3
• Polarizability: 17.244335 Å^3
• Polar Surface Area: 72.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%