3-methyl-5-nitrophenol

• ChemBase ID: 795737
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(cc(cc(c1)[N+](=O)[O-])C)O
• Canonical SMILES: Cc1cc(O)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO3/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,9H,1H3
• InChIKey: KDKCEPVMXOUFJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-nitrophenol
• IUPAC Traditional name: 3-methyl-5-nitrophenol
• Synonyms: 3-Methyl-5-nitrophenol

Database IDs

• CAS Number: 127818-58-0

CALCULATED PROPERTIES

• Acid pKa: 8.025059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1218011
• LogD (pH = 7.4): 2.0314364
• Log P: 2.123086
• Molar Refractivity: 39.4006 cm^3
• Polarizability: 14.609145 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%