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

• ChemBase ID: 253401
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: c1(c([nH]c(c1)C)C)C(=O)CCl
• Canonical SMILES: Cc1c(cc([nH]1)C)C(=O)CCl
• InChI: InChI=1S/C8H10ClNO/c1-5-3-7(6(2)10-5)8(11)4-9/h3,10H,4H2,1-2H3
• InChIKey: RUBYBHQAISBPNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19597-16-1
• MDL Number: MFCD09040485
• PubChem SID: 164309311
• PubChem CID: 16227798

CALCULATED PROPERTIES

• Acid pKa: 14.862952
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.547244
• LogD (pH = 7.4): 1.5472438
• Log P: 1.547244
• Molar Refractivity: 46.2722 cm^3
• Polarizability: 17.14666 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.706

Product Information

• Purity: 95%