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

• ChemBase ID: 16194
• Molecular Formular: C6H4Cl3NO
• Molecular Mass: 212.46106
• Monoisotopic Mass: 210.93584679
• SMILES: c1(ccc[nH]1)C(=O)C(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)c1ccc[nH]1
• InChI: InChI=1S/C6H4Cl3NO/c7-6(8,9)5(11)4-2-1-3-10-4/h1-3,10H
• InChIKey: BBFDGMDENAEMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone
• Synonyms: 2,2,2-Trichloro-1-(1H-pyrrol-2-yl)ethanone; 2-Pyrrolyl trichloromethyl ketone; 2-(Trichloroacetyl)pyrrole; 2-(Trichloroacetyl)pyrrole; 2,2,2-Trichloro-1-(1H-pyrrol-2-yl)ethan-1-one; 2-(Trichloroacetyl)-1H-pyrrole; 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethan-1-one; 2-(三氯乙酰基)吡咯; 2-(三氯乙酰)吡咯

Database IDs

• CAS Number: 35302-72-8
• MDL Number: MFCD00128757
• PubChem SID: 24864647; 160979501
• PubChem CID: 321487

CALCULATED PROPERTIES

• Acid pKa: 13.437893
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.283167
• LogD (pH = 7.4): 2.2831666
• Log P: 2.283167
• Molar Refractivity: 46.6117 cm^3
• Polarizability: 17.50635 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74 °C(lit.); 72-74°C; 73 - 75°C; 73-75°C
• Hydrophobicity(logP): 2.474

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 99%
• Empirical Formula (Hill Notation): C6H4Cl3NO

DETAILS

Sigma Aldrich - 395137

Packaging
10, 50 g in glass bottle