4-nitrosophenol

• ChemBase ID: 92019
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: Oc1ccc(cc1)N=O
• Canonical SMILES: O=Nc1ccc(cc1)O
• InChI: InChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,8H
• InChIKey: JSTCPNFNKICNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrosophenol
• IUPAC Traditional name: P-nitrosophenol
• Synonyms: 4-Nitrosophenol

Database IDs

• CAS Number: 104-91-6
• MDL Number: MFCD00002329
• PubChem SID: 162078717
• PubChem CID: 7729

CALCULATED PROPERTIES

• Acid pKa: 8.358985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7467452
• LogD (pH = 7.4): 1.7024274
• Log P: 1.7473886
• Molar Refractivity: 33.6123 cm^3
• Polarizability: 11.962914 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C