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

• ChemBase ID: 50583
• Molecular Formular: C7H5ClFNO
• Molecular Mass: 173.5721032
• Monoisotopic Mass: 173.00436969
• SMILES: c1(cnc(c(c1)C(=O)C)Cl)F
• Canonical SMILES: Fc1cnc(c(c1)C(=O)C)Cl
• InChI: InChI=1S/C7H5ClFNO/c1-4(11)6-2-5(9)3-10-7(6)8/h2-3H,1H3
• InChIKey: AQQNBZAKKNJYLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1203499-12-0
• MDL Number: MFCD13563063
• PubChem SID: 162055346
• PubChem CID: 46318128

CALCULATED PROPERTIES

• Acid pKa: 14.857263
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2801447
• LogD (pH = 7.4): 1.2801447
• Log P: 1.2801447
• Molar Refractivity: 40.3864 cm^3
• Polarizability: 14.915775 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): C7H5ClFNO

DETAILS

Sigma Aldrich - ADE000775

Other Notes
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