4-chloro-6-nitrosobenzene-1,3-diol

• ChemBase ID: 164410
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: c1c(c(cc(c1O)N=O)Cl)O
• Canonical SMILES: O=Nc1cc(Cl)c(cc1O)O
• InChI: InChI=1S/C6H4ClNO3/c7-3-1-4(8-11)6(10)2-5(3)9/h1-2,9-10H
• InChIKey: JVTXZVVELSONAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-nitrosobenzene-1,3-diol
• IUPAC Traditional name: 4-chloro-6-nitrosobenzene-1,3-diol
• Synonyms: 4-Chloro-6-nitroso-1,3-benzenediol; 4-Chloro-6-nitrosoresorcinol

Database IDs

• CAS Number: 109755-36-4
• PubChem SID: 162258545
• PubChem CID: 11148011

CALCULATED PROPERTIES

• Acid pKa: 6.7563376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0245755
• LogD (pH = 7.4): 1.2540871
• Log P: 2.047868
• Molar Refractivity: 40.398 cm^3
• Polarizability: 14.615594 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol; Water
• Apperance: Yellow Solid