2-chloro-4-iodo-3-(prop-2-en-1-yl)pyridine

• ChemBase ID: 32990
• Molecular Formular: C8H7ClIN
• Molecular Mass: 279.50535
• Monoisotopic Mass: 278.93117491
• SMILES: c1cnc(c(c1I)CC=C)Cl
• Canonical SMILES: C=CCc1c(I)ccnc1Cl
• InChI: InChI=1S/C8H7ClIN/c1-2-3-6-7(10)4-5-11-8(6)9/h2,4-5H,1,3H2
• InChIKey: XBNJCPXJPFDTDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-iodo-3-(prop-2-en-1-yl)pyridine
• IUPAC Traditional name: 2-chloro-4-iodo-3-(prop-2-en-1-yl)pyridine
• Synonyms: 3-Allyl-2-chloro-4-iodopyridine; 3-Allyl-2-chloro-4-iodopyridine

Database IDs

• CAS Number: 1142192-13-9
• MDL Number: MFCD11857736
• PubChem SID: 160996297
• PubChem CID: 46736860

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6073093
• LogD (pH = 7.4): 3.6073105
• Log P: 3.6073105
• Molar Refractivity: 57.417 cm^3
• Polarizability: 21.835064 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): C8H7ClIN

DETAILS

Sigma Aldrich - ADE000600

Other Notes
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