(2,6-dimethyl-3-nitrophenyl)methanol

• ChemBase ID: 244156
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: [N+](=O)(c1c(c(c(cc1)C)CO)C)[O-]
• Canonical SMILES: OCc1c(C)ccc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C9H11NO3/c1-6-3-4-9(10(12)13)7(2)8(6)5-11/h3-4,11H,5H2,1-2H3
• InChIKey: IBWKCPDCFMRCQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dimethyl-3-nitrophenyl)methanol
• IUPAC Traditional name: (2,6-dimethyl-3-nitrophenyl)methanol
• Synonyms: (2,6-dimethyl-3-nitrophenyl)methanol

Database IDs

• MDL Number: MFCD16249776
• PubChem SID: 164300066
• PubChem CID: 10487641

CALCULATED PROPERTIES

• Acid pKa: 14.708223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.172723
• LogD (pH = 7.4): 2.172723
• Log P: 2.172723
• Molar Refractivity: 50.281 cm^3
• Polarizability: 18.202162 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.665

Product Information

• Purity: 95%