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

• ChemBase ID: 31027
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C9H12ClNO/c1-6-4-8(9(12)5-10)7(2)11(6)3/h4H,5H2,1-3H3
• InChIKey: KINLEKFUTAPEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 565195-14-4
• MDL Number: MFCD03970823
• PubChem SID: 160994334
• PubChem CID: 2405935

CALCULATED PROPERTIES

• Acid pKa: 15.361917
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7709199
• LogD (pH = 7.4): 1.7709199
• Log P: 1.7709199
• Molar Refractivity: 51.1689 cm^3
• Polarizability: 18.900957 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.947

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%