3,5-dimethyl-4-nitrophenol

• ChemBase ID: 180099
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(cc(c(c(c1)C)[N+](=O)[O-])C)O
• Canonical SMILES: Cc1cc(O)cc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C8H9NO3/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4,10H,1-2H3
• InChIKey: MMLPWOHLKRXZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-nitrophenol
• IUPAC Traditional name: 3,5-dimethyl-4-nitrophenol
• Synonyms: 3,5-Dimethyl-4-nitrophenol

Database IDs

• CAS Number: 5344-97-8
• PubChem SID: 164236009
• PubChem CID: 138466

CALCULATED PROPERTIES

• Acid pKa: 7.3007197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6297379
• LogD (pH = 7.4): 2.286831
• Log P: 2.6365075
• Molar Refractivity: 45.446 cm^3
• Polarizability: 16.365313 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true