bis(2,4,6-trichlorophenyl) propanedioate

• ChemBase ID: 54701
• Molecular Formular: C15H6Cl6O4
• Molecular Mass: 462.92374
• Monoisotopic Mass: 459.83972475
• SMILES: c1(c(cc(cc1Cl)Cl)Cl)OC(=O)CC(=O)Oc1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: O=C(Oc1c(Cl)cc(cc1Cl)Cl)CC(=O)Oc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C15H6Cl6O4/c16-6-1-8(18)14(9(19)2-6)24-12(22)5-13(23)25-15-10(20)3-7(17)4-11(15)21/h1-4H,5H2
• InChIKey: WYPCGKBOSFOHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,4,6-trichlorophenyl) propanedioate
• IUPAC Traditional name: bis(2,4,6-trichlorophenyl) propanedioate
• Synonyms: Bis(2,4,6-trichlorophenyl) propanedioate; Bis(2,4,6-trichlorophenyl) malonate

Database IDs

• CAS Number: 15781-70-1
• MDL Number: MFCD00858973
• PubChem SID: 162059464
• PubChem CID: 2783450

CALCULATED PROPERTIES

• Acid pKa: 11.862424
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.9008555
• LogD (pH = 7.4): 6.9008408
• Log P: 6.900856
• Molar Refractivity: 96.91 cm^3
• Polarizability: 38.67818 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 154 - 156 °C; 154-156°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%