2,2,2-trichloro-1-(4-iodo-1H-pyrrol-2-yl)ethan-1-one

• ChemBase ID: 43132
• Molecular Formular: C6H3Cl3INO
• Molecular Mass: 338.35759
• Monoisotopic Mass: 336.83249476
• SMILES: c1c(c[nH]c1C(=O)C(Cl)(Cl)Cl)I
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)c1[nH]cc(c1)I
• InChI: InChI=1S/C6H3Cl3INO/c7-6(8,9)5(12)4-1-3(10)2-11-4/h1-2,11H
• InChIKey: PAVKKFAIAQPCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(4-iodo-1H-pyrrol-2-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-(4-iodo-1H-pyrrol-2-yl)ethanone
• Synonyms: 2,2,2-Trichloro-1-(4-iodo-1H-pyrrol-2-yl)-1-ethanone

Database IDs

• CAS Number: 72652-33-6
• MDL Number: MFCD08277257
• PubChem SID: 162047895
• PubChem CID: 11681602

CALCULATED PROPERTIES

• Acid pKa: 12.108929
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2121115
• LogD (pH = 7.4): 3.2121034
• Log P: 3.2121115
• Molar Refractivity: 59.9742 cm^3
• Polarizability: 23.00097 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 144 °C; 143-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%