6-bromo-2-chloropyridine-3-carbaldehyde

• ChemBase ID: 32962
• Molecular Formular: C6H3BrClNO
• Molecular Mass: 220.45112
• Monoisotopic Mass: 218.9086534
• SMILES: c1c(nc(c(c1)C=O)Cl)Br
• Canonical SMILES: Clc1nc(Br)ccc1C=O
• InChI: InChI=1S/C6H3BrClNO/c7-5-2-1-4(3-10)6(8)9-5/h1-3H
• InChIKey: SVKNHWDBCZRAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-chloropyridine-3-carbaldehyde
• IUPAC Traditional name: 6-bromo-2-chloropyridine-3-carbaldehyde
• Synonyms: 6-Bromo-2-chloronicotinaldehyde; 6-Bromo-2-chloronicotinaldehyde

Database IDs

• CAS Number: 1125410-08-3
• MDL Number: MFCD11857709
• PubChem SID: 160996269
• PubChem CID: 45588196

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2665722
• LogD (pH = 7.4): 2.2665722
• Log P: 2.2665722
• Molar Refractivity: 44.8162 cm^3
• Polarizability: 16.37284 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C6H3BrClNO

DETAILS

Sigma Aldrich - ADE000570

Other Notes
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