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

• ChemBase ID: 273964
• Molecular Formular: C6H5Cl3N2O
• Molecular Mass: 227.4757
• Monoisotopic Mass: 225.94674583
• SMILES: c1(C(=O)C(Cl)(Cl)Cl)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C6H5Cl3N2O/c1-11-3-2-10-5(11)4(12)6(7,8)9/h2-3H,1H3
• InChIKey: MODGUAUPMUUXLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(1-methyl-1H-imidazol-2-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-(1-methylimidazol-2-yl)ethanone
• Synonyms: 2,2,2-trichloro-1-(1-methyl-1H-imidazol-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD03789113
• PubChem SID: 164329874
• PubChem CID: 11299122

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.757662
• LogD (pH = 7.4): 1.7659261
• Log P: 1.7660327
• Molar Refractivity: 49.3041 cm^3
• Polarizability: 18.446566 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.062

Product Information

• Purity: 95%