pentachlorophenyl 2,4-dichlorobenzoate

• ChemBase ID: 84125
• Molecular Formular: C13H3Cl7O2
• Molecular Mass: 439.33272
• Monoisotopic Mass: 435.7952731
• SMILES: O(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)C(=O)c1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C13H3Cl7O2/c14-4-1-2-5(6(15)3-4)13(21)22-12-10(19)8(17)7(16)9(18)11(12)20/h1-3H
• InChIKey: KEWARCLVRHWTHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentachlorophenyl 2,4-dichlorobenzoate
• IUPAC Traditional name: pentachlorophenyl 2,4-dichlorobenzoate
• Synonyms: 2,3,4,5,6-pentachlorophenyl 2,4-dichlorobenzoate

Database IDs

• MDL Number: MFCD01764350
• PubChem SID: 162071241
• PubChem CID: 228530

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.862994
• LogD (pH = 7.4): 7.862994
• Log P: 7.862994
• Molar Refractivity: 91.4945 cm^3
• Polarizability: 36.181602 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false