(E)-N-[(4-chloro-3-nitrophenyl)methylidene]hydroxylamine

• ChemBase ID: 40747
• Molecular Formular: C7H5ClN2O3
• Molecular Mass: 200.5792
• Monoisotopic Mass: 199.99886971
• SMILES: c1c(c(cc(c1)/C=N/O)[N+](=O)[O-])Cl
• Canonical SMILES: O/N=C/c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H5ClN2O3/c8-6-2-1-5(4-9-11)3-7(6)10(12)13/h1-4,11H/b9-4+
• InChIKey: ONIQTTDQIOTCLD-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(4-chloro-3-nitrophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(4-chloro-3-nitrophenyl)methylidene]hydroxylamine
• Synonyms: 4-Chloro-3-nitrobenzenecarbaldehyde oxime

Database IDs

• CAS Number: 66399-01-7
• MDL Number: MFCD00160759
• PubChem SID: 162045510
• PubChem CID: 9632460

CALCULATED PROPERTIES

• Acid pKa: 6.3812704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1858582
• LogD (pH = 7.4): 1.1994573
• Log P: 2.2392569
• Molar Refractivity: 48.5932 cm^3
• Polarizability: 17.495134 Å^3
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 150 °C; 147-150°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%