2,6-dimethyl-3-nitrophenol

• ChemBase ID: 255225
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: [N+](=O)(c1c(c(c(cc1)C)O)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1C)O)C
• InChI: InChI=1S/C8H9NO3/c1-5-3-4-7(9(11)12)6(2)8(5)10/h3-4,10H,1-2H3
• InChIKey: TZASZCQVZPLXHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-3-nitrophenol
• IUPAC Traditional name: 2,6-dimethyl-3-nitrophenol
• Synonyms: 2,6-dimethyl-3-nitrophenol

Database IDs

• MDL Number: MFCD09971492
• PubChem SID: 164311135
• PubChem CID: 81476

CALCULATED PROPERTIES

• Acid pKa: 9.189298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6364193
• LogD (pH = 7.4): 2.6295524
• Log P: 2.6365075
• Molar Refractivity: 45.446 cm^3
• Polarizability: 16.365582 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.672

Product Information

• Purity: 95%