2-(2,4-dichlorobenzoyl)-3-(trichloromethyl)oxirane

• ChemBase ID: 81869
• Molecular Formular: C10H5Cl5O2
• Molecular Mass: 334.4105
• Monoisotopic Mass: 331.8732178
• SMILES: O1C(C1C(=O)c1ccc(cc1Cl)Cl)C(Cl)(Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)C1OC1C(Cl)(Cl)Cl
• InChI: InChI=1S/C10H5Cl5O2/c11-4-1-2-5(6(12)3-4)7(16)8-9(17-8)10(13,14)15/h1-3,8-9H
• InChIKey: LDPFEPGGLUKXDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorobenzoyl)-3-(trichloromethyl)oxirane
• IUPAC Traditional name: 2-(2,4-dichlorobenzoyl)-3-(trichloromethyl)oxirane
• Synonyms: (2,4-dichlorophenyl)[3-(trichloromethyl)oxiran-2-yl]methanone

Database IDs

• MDL Number: MFCD00219334
• PubChem SID: 162068988
• PubChem CID: 2777866

CALCULATED PROPERTIES

• Acid pKa: 11.854571
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2402153
• LogD (pH = 7.4): 4.2402005
• Log P: 4.240216
• Molar Refractivity: 69.9248 cm^3
• Polarizability: 27.335764 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true