1-(4-chloropyridin-2-yl)ethan-1-one

• ChemBase ID: 53992
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: c1cnc(cc1Cl)C(=O)C
• Canonical SMILES: CC(=O)c1cc(Cl)ccn1
• InChI: InChI=1S/C7H6ClNO/c1-5(10)7-4-6(8)2-3-9-7/h2-4H,1H3
• InChIKey: BHKULLGEGMMZQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloropyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-chloropyridin-2-yl)ethanone
• Synonyms: 1-(4-Chloro-pyridin-2-yl)-ethanone; 1-(4-CHLOROPYRIDIN-2-YL)ETHANONE; 1-(4-Chloropyridine-2-yl)ethanone

Database IDs

• CAS Number: 60159-37-7
• MDL Number: MFCD10697662
• PubChem SID: 162058755
• PubChem CID: 13011986

CALCULATED PROPERTIES

• Acid pKa: 14.839067
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3030506
• LogD (pH = 7.4): 1.3031151
• Log P: 1.303116
• Molar Refractivity: 38.7367 cm^3
• Polarizability: 15.071058 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: 95+%; 98%