6-bromo-2-chloro-3-(prop-2-en-1-yl)pyridine

• ChemBase ID: 32966
• Molecular Formular: C8H7BrClN
• Molecular Mass: 232.50488
• Monoisotopic Mass: 230.94503891
• SMILES: c1c(nc(c(c1)CC=C)Cl)Br
• Canonical SMILES: C=CCc1ccc(nc1Cl)Br
• InChI: InChI=1S/C8H7BrClN/c1-2-3-6-4-5-7(9)11-8(6)10/h2,4-5H,1,3H2
• InChIKey: CUWURFDLPNVNQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-chloro-3-(prop-2-en-1-yl)pyridine
• IUPAC Traditional name: 6-bromo-2-chloro-3-(prop-2-en-1-yl)pyridine
• Synonyms: 3-Allyl-6-bromo-2-chloropyridine; 3-Allyl-6-bromo-2-chloropyridine

Database IDs

• CAS Number: 1142191-82-9
• MDL Number: MFCD11857713
• PubChem SID: 160996273
• PubChem CID: 46736836

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6526406
• LogD (pH = 7.4): 3.6526406
• Log P: 3.6526406
• Molar Refractivity: 52.5195 cm^3
• Polarizability: 19.532394 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H7BrClN

DETAILS

Sigma Aldrich - ADE000576

Other Notes
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