2,2,2-trichloro-1-[4-(1-hydroxypropyl)-1H-pyrrol-2-yl]ethan-1-one

• ChemBase ID: 42960
• Molecular Formular: C9H10Cl3NO2
• Molecular Mass: 270.5402
• Monoisotopic Mass: 268.97771161
• SMILES: c1(C(=O)C(Cl)(Cl)Cl)cc(c[nH]1)C(O)CC
• Canonical SMILES: CCC(c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl)O
• InChI: InChI=1S/C9H10Cl3NO2/c1-2-7(14)5-3-6(13-4-5)8(15)9(10,11)12/h3-4,7,13-14H,2H2,1H3
• InChIKey: AWXKHWPBFVMHKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11840981
• PubChem SID: 162047723
• PubChem CID: 45588231

CALCULATED PROPERTIES

• Acid pKa: 12.743013
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4549146
• LogD (pH = 7.4): 2.4549127
• Log P: 2.4549146
• Molar Refractivity: 62.3704 cm^3
• Polarizability: 23.628027 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%