(E)-N-[(2-chloropyridin-3-yl)methylidene]hydroxylamine

• ChemBase ID: 40333
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: c1(c(nccc1)Cl)/C=N/O
• Canonical SMILES: O/N=C/c1cccnc1Cl
• InChI: InChI=1S/C6H5ClN2O/c7-6-5(4-9-10)2-1-3-8-6/h1-4,10H/b9-4+
• InChIKey: LBOKKAFTDCGWBJ-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(2-chloropyridin-3-yl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(2-chloropyridin-3-yl)methylidene]hydroxylamine
• Synonyms: 2-Chloronicotinaldehyde oxime

Database IDs

• CAS Number: 215872-96-1
• MDL Number: MFCD04117788
• PubChem SID: 162045096
• PubChem CID: 9581592

CALCULATED PROPERTIES

• Acid pKa: 8.124257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3007405
• LogD (pH = 7.4): 1.2270522
• Log P: 1.3017774
• Molar Refractivity: 40.1729 cm^3
• Polarizability: 14.6693 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167 °C; 165-167°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%