2-chloro-1-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 18352
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: c1(cn(cc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccn(c1)C
• InChI: InChI=1S/C7H8ClNO/c1-9-3-2-6(5-9)7(10)4-8/h2-3,5H,4H2,1H3
• InChIKey: VEQMYTRZOPIVAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(1-methylpyrrol-3-yl)ethanone
• Synonyms: 2-Chloro-1-(1-methyl-1H-pyrrol-3-yl)-ethanone; 2-chloro-1-(1-methyl-1H-pyrrol-3-yl)ethanone

Database IDs

• CAS Number: 126624-55-3
• MDL Number: MFCD06358037
• PubChem SID: 160981659
• PubChem CID: 2513402

CALCULATED PROPERTIES

• Acid pKa: 15.216879
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3717973
• LogD (pH = 7.4): 1.3717973
• Log P: 1.3717973
• Molar Refractivity: 40.8695 cm^3
• Polarizability: 15.387686 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 0.949

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%