5-bromo-2-chloropyridine-3-carbaldehyde

• ChemBase ID: 23774
• Molecular Formular: C6H3BrClNO
• Molecular Mass: 220.45112
• Monoisotopic Mass: 218.9086534
• SMILES: c1(c(ncc(c1)Br)Cl)C=O
• Canonical SMILES: O=Cc1cc(Br)cnc1Cl
• InChI: InChI=1S/C6H3BrClNO/c7-5-1-4(3-10)6(8)9-2-5/h1-3H
• InChIKey: YGPYNLZCNDPHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloropyridine-3-carbaldehyde
• IUPAC Traditional name: 5-bromo-2-chloropyridine-3-carbaldehyde
• Synonyms: 5-Bromo-2-chloro-pyridine-3-carbaldehyde; 5-Bromo-2-chloro-pyridine-3-carbaldehyde; 5-Bromo-2-chloronicotinaldehyde; 5-Bromo-2-chloropyridine-3-carboxaldehyde; 5-Bromo-2-chloro-3-formylpyridine

Database IDs

• CAS Number: 228251-24-9
• MDL Number: MFCD08689713
• PubChem SID: 160987081
• PubChem CID: 23090988

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0610502
• LogD (pH = 7.4): 2.0610502
• Log P: 2.0610502
• Molar Refractivity: 43.974 cm^3
• Polarizability: 16.32489 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3BrClNO

DETAILS

Sigma Aldrich - ADE000401

Other Notes
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