N-[(6-bromo-2-chloropyridin-3-yl)methylidene]hydroxylamine

• ChemBase ID: 32999
• Molecular Formular: C6H4BrClN2O
• Molecular Mass: 235.46576
• Monoisotopic Mass: 233.91955244
• SMILES: c1c(nc(c(c1)/C=N/O)Cl)Br
• Canonical SMILES: O/N=C/c1ccc(nc1Cl)Br
• InChI: InChI=1S/C6H4BrClN2O/c7-5-2-1-4(3-9-11)6(8)10-5/h1-3,11H/b9-3+
• InChIKey: SQQIXMTXOUWODS-YCRREMRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-bromo-2-chloropyridin-3-yl)methylidene]hydroxylamine; (E)-N-[(6-bromo-2-chloropyridin-3-yl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(6-bromo-2-chloropyridin-3-yl)methylidene]hydroxylamine; (E)-N-[(6-bromo-2-chloropyridin-3-yl)methylidene]hydroxylamine
• Synonyms: 6-Bromo-2-chloronicotinaldehyde oxime; 6-Bromo-2-chloronicotinaldehyde oxime

Database IDs

• MDL Number: MFCD12026750
• PubChem SID: 160996306
• PubChem CID: 46736867

CALCULATED PROPERTIES

• Acid pKa: 7.630656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2728605
• LogD (pH = 7.4): 2.076285
• Log P: 2.276052
• Molar Refractivity: 48.6379 cm^3
• Polarizability: 17.733252 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

• Empirical Formula (Hill Notation): C6H4BrClN2O

DETAILS

Sigma Aldrich - ADE000610

Other Notes
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