2-nitro-6-(propan-2-yl)phenol

• ChemBase ID: 82797
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: [N+](=O)(c1c(c(ccc1)C(C)C)O)[O-]
• Canonical SMILES: CC(c1cccc(c1O)[N+](=O)[O-])C
• InChI: InChI=1S/C9H11NO3/c1-6(2)7-4-3-5-8(9(7)11)10(12)13/h3-6,11H,1-2H3
• InChIKey: RRFSVDKJKYCCEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-6-(propan-2-yl)phenol
• IUPAC Traditional name: 2-isopropyl-6-nitrophenol
• Synonyms: 2-Isopropyl-6-nitrophenol

Database IDs

• CAS Number: 7545-71-3
• MDL Number: MFCD00085099
• PubChem SID: 162069916
• PubChem CID: 528955

CALCULATED PROPERTIES

• Acid pKa: 6.9573913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8399172
• LogD (pH = 7.4): 2.2887952
• Log P: 2.8546739
• Molar Refractivity: 49.5544 cm^3
• Polarizability: 18.267418 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant