1-(4-chloro-1H-pyrrol-2-yl)ethan-1-one

• ChemBase ID: 803928
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: [nH]1c(cc(c1)Cl)C(=O)C
• Canonical SMILES: CC(=O)c1cc(c[nH]1)Cl
• InChI: InChI=1S/C6H6ClNO/c1-4(9)6-2-5(7)3-8-6/h2-3,8H,1H3
• InChIKey: MMQJWKWFBJPRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-1H-pyrrol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-chloro-1H-pyrrol-2-yl)ethanone
• Synonyms: 2-ACETYL-4-CHLOROPYRROLE

Database IDs

• CAS Number: 51333-63-2

CALCULATED PROPERTIES

• Acid pKa: 12.411386
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1348232
• LogD (pH = 7.4): 1.1348191
• Log P: 1.1348232
• Molar Refractivity: 35.9019 cm^3
• Polarizability: 13.692847 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%