2,6-dimethyl-4-nitrosophenol

• ChemBase ID: 92018
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: Oc1c(cc(cc1C)N=O)C
• Canonical SMILES: O=Nc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C8H9NO2/c1-5-3-7(9-11)4-6(2)8(5)10/h3-4,10H,1-2H3
• InChIKey: JLGGFXVVFUIJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-nitrosophenol
• IUPAC Traditional name: 2,6-dimethyl-4-nitrosophenol
• Synonyms: 2,6-Dimethyl-4-nitrosophenol

Database IDs

• CAS Number: 13331-93-6
• MDL Number: MFCD00156296
• PubChem SID: 162078716
• PubChem CID: 83351

CALCULATED PROPERTIES

• Acid pKa: 9.103069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7740626
• LogD (pH = 7.4): 2.7657616
• Log P: 2.7742314
• Molar Refractivity: 43.6947 cm^3
• Polarizability: 15.479795 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-171°C