2,3-dimethyl-4-nitrophenol

• ChemBase ID: 180515
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(c(c(c(cc1)[N+](=O)[O-])C)C)O
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1C)C)O
• InChI: InChI=1S/C8H9NO3/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-4,10H,1-2H3
• InChIKey: DAEZHJNJHQAEPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-4-nitrophenol
• IUPAC Traditional name: 2,3-dimethyl-4-nitrophenol
• Synonyms: 2,3-Dimethyl-4-nitrophenol

Database IDs

• CAS Number: 19499-93-5
• PubChem SID: 164236425
• PubChem CID: 13331245

CALCULATED PROPERTIES

• Acid pKa: 7.600614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6330993
• LogD (pH = 7.4): 2.4261334
• Log P: 2.6365075
• Molar Refractivity: 44.4418 cm^3
• Polarizability: 16.364246 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%