(E)-N-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine

• ChemBase ID: 233213
• Molecular Formular: C9H10ClNO3
• Molecular Mass: 215.6336
• Monoisotopic Mass: 215.03492087
• SMILES: c1(c(cc(cc1OC)/C=N/O)Cl)OC
• Canonical SMILES: O/N=C/c1cc(OC)c(c(c1)Cl)OC
• InChI: InChI=1S/C9H10ClNO3/c1-13-8-4-6(5-11-12)3-7(10)9(8)14-2/h3-5,12H,1-2H3/b11-5+
• InChIKey: BCUGMLNKGHDQES-VZUCSPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydroxylamine
• Synonyms: 3-chloro-4,5-dimethoxybenzaldehyde oxime

Database IDs

• MDL Number: MFCD02256336
• PubChem SID: 164289123
• PubChem CID: 6898240

CALCULATED PROPERTIES

• Acid pKa: 8.170133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9829583
• LogD (pH = 7.4): 1.9161296
• Log P: 1.9839301
• Molar Refractivity: 54.1949 cm^3
• Polarizability: 20.57314 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.061

Product Information

• Purity: 95%