1-(6-chloro-2-methylpyridin-3-yl)ethan-1-one

• ChemBase ID: 45117
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: n1c(c(ccc1Cl)C(=O)C)C
• Canonical SMILES: Cc1nc(Cl)ccc1C(=O)C
• InChI: InChI=1S/C8H8ClNO/c1-5-7(6(2)11)3-4-8(9)10-5/h3-4H,1-2H3
• InChIKey: DBNGGBZNHWCNBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-2-methylpyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-chloro-2-methylpyridin-3-yl)ethanone
• Synonyms: 1-(6-Chloro-2-methylpyridin-3-yl)ethan-1-one; 3-Acetyl-6-chloro-2-methylpyridine; 1-(6-Chloro-2-methyl-3-pyridinyl)-1-ethanone

Database IDs

• CAS Number: 15771-06-9
• MDL Number: MFCD02661714
• PubChem SID: 162049880
• PubChem CID: 1481534

CALCULATED PROPERTIES

• Acid pKa: 15.733269
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2688038
• LogD (pH = 7.4): 1.2688128
• Log P: 1.2688129
• Molar Refractivity: 44.7615 cm^3
• Polarizability: 16.88368 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

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

Product Information

• Purity: >95%; 98%