N-[(4-chloropyridin-3-yl)methylidene]hydroxylamine

• ChemBase ID: 44872
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: c1cncc(c1Cl)/C=N/O
• Canonical SMILES: O/N=C/c1cnccc1Cl
• InChI: InChI=1S/C6H5ClN2O/c7-6-1-2-8-3-5(6)4-9-10/h1-4,10H/b9-4+
• InChIKey: MKJYDOKLIMMJDA-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chloropyridin-3-yl)methylidene]hydroxylamine; (E)-N-[(4-chloropyridin-3-yl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(4-chloropyridin-3-yl)methylidene]hydroxylamine; (E)-N-[(4-chloropyridin-3-yl)methylidene]hydroxylamine
• Synonyms: (E)-4-Chloronicotinaldehyde oxime; (E)-4-Chloronicotinaldehyde oxime

Database IDs

• CAS Number: 471909-43-0
• MDL Number: MFCD12922730
• PubChem SID: 162049635
• PubChem CID: 22170138

CALCULATED PROPERTIES

• Acid pKa: 8.058688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0765487
• LogD (pH = 7.4): 0.99525553
• Log P: 1.0816002
• Molar Refractivity: 39.1116 cm^3
• Polarizability: 14.613004 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H5ClN2O

DETAILS

Sigma Aldrich - ADE000661

Other Notes
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