2,2,2-trichloro-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one

• ChemBase ID: 41580
• Molecular Formular: C7H6Cl3NO
• Molecular Mass: 226.48764
• Monoisotopic Mass: 224.95149686
• SMILES: C(=O)(c1n(ccc1)C)C(Cl)(Cl)Cl
• Canonical SMILES: Cn1cccc1C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C7H6Cl3NO/c1-11-4-2-3-5(11)6(12)7(8,9)10/h2-4H,1H3
• InChIKey: LWGNISUGCOYWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethanone
• Synonyms: 2,2,2-Trichloro-1-(1-methyl-1H-pyrrol-2-yl)-1-ethanone; 2,2,2-trichloro-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one

Database IDs

• CAS Number: 21898-65-7
• MDL Number: MFCD00052521
• PubChem SID: 162046343
• PubChem CID: 2777164

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.506843
• LogD (pH = 7.4): 2.506843
• Log P: 2.506843
• Molar Refractivity: 51.5084 cm^3
• Polarizability: 19.23901 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66 °C; 64-66°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%