5-methyl-4-nitroso-2-(propan-2-yl)phenol

• ChemBase ID: 66561
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(c(cc(c(c1)C)N=O)C(C)C)O
• Canonical SMILES: O=Nc1cc(C(C)C)c(cc1C)O
• InChI: InChI=1S/C10H13NO2/c1-6(2)8-5-9(11-13)7(3)4-10(8)12/h4-6,12H,1-3H3
• InChIKey: YQVCMSSJMLGWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-nitroso-2-(propan-2-yl)phenol
• IUPAC Traditional name: 2-isopropyl-5-methyl-4-nitrosophenol
• Synonyms: 2-Isopropyl-5-methyl-4-nitrosophenol

Database IDs

• CAS Number: 2364-54-7
• MDL Number: MFCD00013894
• PubChem SID: 162032298
• PubChem CID: 75393

CALCULATED PROPERTIES

• Acid pKa: 8.965737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5055575
• LogD (pH = 7.4): 3.4942436
• Log P: 3.505819
• Molar Refractivity: 52.8443 cm^3
• Polarizability: 19.150608 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%