3,5-dimethyl-4-nitrosophenol

• ChemBase ID: 175524
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1c(c(c(cc1O)C)N=O)C
• Canonical SMILES: O=Nc1c(C)cc(cc1C)O
• InChI: InChI=1S/C8H9NO2/c1-5-3-7(10)4-6(2)8(5)9-11/h3-4,10H,1-2H3
• InChIKey: ZVUJMNCTXGSXSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-nitrosophenol
• IUPAC Traditional name: 3,5-dimethyl-4-nitrosophenol
• Synonyms: 3,5-Dimethyl-4-nitrosophenol; NSC 38029; 4-Nitroso-3,5-xylenol

Database IDs

• CAS Number: 19628-76-3
• PubChem SID: 164231434
• PubChem CID: 236019

CALCULATED PROPERTIES

• Acid pKa: 8.619197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7736197
• LogD (pH = 7.4): 2.7489216
• Log P: 2.7742314
• Molar Refractivity: 43.6947 cm^3
• Polarizability: 15.481115 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Dimethylformamide; Methanol
• Apperance: Yellow Solid