1-(2,5-dichloropyridin-3-yl)ethan-1-one

• ChemBase ID: 51170
• Molecular Formular: C7H5Cl2NO
• Molecular Mass: 190.0267
• Monoisotopic Mass: 188.97481915
• SMILES: c1(c(ncc(c1)Cl)Cl)C(=O)C
• Canonical SMILES: Clc1cnc(c(c1)C(=O)C)Cl
• InChI: InChI=1S/C7H5Cl2NO/c1-4(11)6-2-5(8)3-10-7(6)9/h2-3H,1H3
• InChIKey: GIKHEKSYQNRJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dichloropyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,5-dichloropyridin-3-yl)ethanone
• Synonyms: 1-(2,5-Dichloropyridin-3-yl)ethan-1-one; 3-Acetyl-2,5-dichloropyridine; 1-(2,5-Dichloro-3-pyridinyl)-1-ethanone

Database IDs

• MDL Number: MFCD16140278
• PubChem SID: 162055933
• PubChem CID: 21864956

CALCULATED PROPERTIES

• Acid pKa: 14.95753
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7414874
• LogD (pH = 7.4): 1.7414874
• Log P: 1.7414874
• Molar Refractivity: 44.9748 cm^3
• Polarizability: 17.088242 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96 - 98 °C @ 0.2mm Hg; 96-98°C/0.2mm

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%