2-chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 101766
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C14H14ClNO/c1-10-8-13(14(17)9-15)11(2)16(10)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
• InChIKey: QSYYGYUKZQOGRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
• Synonyms: 2-chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)-1-ethanone; 2-chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethanone

Database IDs

• CAS Number: 304685-85-6
• MDL Number: MFCD01910939
• PubChem SID: 162089189
• PubChem CID: 722357

CALCULATED PROPERTIES

• Acid pKa: 15.319806
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4904
• LogD (pH = 7.4): 2.4904
• Log P: 2.4904
• Molar Refractivity: 81.2658 cm^3
• Polarizability: 27.390942 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 3.83

Product Information

• Purity: 95%; 97%