1-(2-chloro-5-methylpyridin-3-yl)ethan-1-one

• ChemBase ID: 50552
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: c1(cnc(c(c1)C(=O)C)Cl)C
• Canonical SMILES: Cc1cnc(c(c1)C(=O)C)Cl
• InChI: InChI=1S/C8H8ClNO/c1-5-3-7(6(2)11)8(9)10-4-5/h3-4H,1-2H3
• InChIKey: SBQKXCFSDHHMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-5-methylpyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-chloro-5-methylpyridin-3-yl)ethanone
• Synonyms: 1-(2-Chloro-5-methylpyridin-3-yl)ethanone; 1-(2-Chloro-5-methylpyridin-3-yl)ethanone

Database IDs

• CAS Number: 885223-64-3
• MDL Number: MFCD13563041
• PubChem SID: 162055315
• PubChem CID: 46318101

CALCULATED PROPERTIES

• Acid pKa: 15.130557
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.650859
• LogD (pH = 7.4): 1.6508641
• Log P: 1.6508641
• Molar Refractivity: 45.2112 cm^3
• Polarizability: 16.89125 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: 97%
• Empirical Formula (Hill Notation): C8H8ClNO

DETAILS

Sigma Aldrich - ADE000737

Other Notes
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