(E)-N-[(2-chloro-5-nitrophenyl)methylidene]hydroxylamine

• ChemBase ID: 231665
• Molecular Formular: C7H5ClN2O3
• Molecular Mass: 200.5792
• Monoisotopic Mass: 199.99886971
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)/C=N/O)[O-]
• Canonical SMILES: O/N=C/c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H5ClN2O3/c8-7-2-1-6(10(12)13)3-5(7)4-9-11/h1-4,11H/b9-4+
• InChIKey: BCVYAFHZIZEYLS-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(2-chloro-5-nitrophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(2-chloro-5-nitrophenyl)methylidene]hydroxylamine
• Synonyms: 2-Chloro-5-nitro-benzaldehyde oxime

Database IDs

• CAS Number: 89692-57-9
• MDL Number: MFCD00160761
• PubChem SID: 164287575
• PubChem CID: 6898724

CALCULATED PROPERTIES

• Acid pKa: 6.407324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.188795
• LogD (pH = 7.4): 1.2221056
• Log P: 2.2392569
• Molar Refractivity: 48.5932 cm^3
• Polarizability: 17.476732 Å^3
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.99

Product Information

• Purity: 95%