(2-methyl-5-nitrophenyl)methanol

• ChemBase ID: 815982
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(O)c1c(ccc(c1)[N+](=O)[O-])C
• Canonical SMILES: OCc1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO3/c1-6-2-3-8(9(11)12)4-7(6)5-10/h2-4,10H,5H2,1H3
• InChIKey: IBQRNQSJJZLSTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-5-nitrophenyl)methanol
• IUPAC Traditional name: (2-methyl-5-nitrophenyl)methanol
• Synonyms: (2-METHYL-5-NITROPHENYL)METHANOL

Database IDs

• CAS Number: 22474-47-1

CALCULATED PROPERTIES

• Acid pKa: 14.618223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6593016
• LogD (pH = 7.4): 1.6593016
• Log P: 1.6593016
• Molar Refractivity: 44.2356 cm^3
• Polarizability: 16.44406 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%