dipentachlorophenyl oxalate

• ChemBase ID: 136828
• Molecular Formular: C14Cl10O4
• Molecular Mass: 586.6774
• Monoisotopic Mass: 581.66818528
• SMILES: c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)OC(=O)C(=O)Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: O=C(C(=O)Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C14Cl10O4/c15-1-3(17)7(21)11(8(22)4(1)18)27-13(25)14(26)28-12-9(23)5(19)2(16)6(20)10(12)24
• InChIKey: OXTSSJOQCJZYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dipentachlorophenyl oxalate
• IUPAC Traditional name: dipentachlorophenyl oxalate
• Synonyms: Bis(pentachlorophenyl) oxalate; 双(五氯苯基)草酸酯

Database IDs

• CAS Number: 1173-75-7
• MDL Number: MFCD00074972
• PubChem SID: 162231096
• PubChem CID: 164790

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.851067
• LogD (pH = 7.4): 9.851067
• Log P: 9.851067
• Molar Refractivity: 111.58 cm^3
• Polarizability: 45.051228 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C14Cl10O4