{4-[(4-nitrophenyl)methoxy]phenyl}methanol

• ChemBase ID: 79392
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: [N+](=O)(c1ccc(cc1)COc1ccc(cc1)CO)[O-]
• Canonical SMILES: OCc1ccc(cc1)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H13NO4/c16-9-11-3-7-14(8-4-11)19-10-12-1-5-13(6-2-12)15(17)18/h1-8,16H,9-10H2
• InChIKey: KOWPGVRQGGSKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-nitrophenyl)methoxy]phenyl}methanol
• IUPAC Traditional name: {4-[(4-nitrophenyl)methoxy]phenyl}methanol
• Synonyms: {4-[(4-nitrobenzyl)oxy]phenyl}methanol

Database IDs

• CAS Number: 77350-57-3
• MDL Number: MFCD00031312
• PubChem SID: 162044155
• PubChem CID: 2775042

CALCULATED PROPERTIES

• Acid pKa: 15.0197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.712682
• LogD (pH = 7.4): 2.712682
• Log P: 2.712682
• Molar Refractivity: 71.2744 cm^3
• Polarizability: 26.759272 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%