2,5-dimethyl-4-nitrophenol

• ChemBase ID: 180100
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(c(cc(c(c1)C)[N+](=O)[O-])C)O
• Canonical SMILES: Cc1cc([N+](=O)[O-])c(cc1O)C
• InChI: InChI=1S/C8H9NO3/c1-5-4-8(10)6(2)3-7(5)9(11)12/h3-4,10H,1-2H3
• InChIKey: DSWZKAODNLLINU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-4-nitrophenol
• IUPAC Traditional name: 2,5-dimethyl-4-nitrophenol
• Synonyms: 2,5-Dimethyl-4-nitrophenol

Database IDs

• CAS Number: 3139-05-7
• MDL Number: MFCD07357405
• PubChem SID: 164236010
• PubChem CID: 282110

CALCULATED PROPERTIES

• Acid pKa: 7.514865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6323593
• LogD (pH = 7.4): 2.391384
• Log P: 2.6365075
• Molar Refractivity: 45.446 cm^3
• Polarizability: 16.364027 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.722

Product Information

• Purity: 95%