2,3-bis(2-ethylhexyl) (1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

• ChemBase ID: 138279
• Molecular Formular: C25H36Cl6O4
• Molecular Mass: 613.26894
• Monoisotopic Mass: 610.07447571
• SMILES: CCCCC(CC)COC(=O)C1C([C@@]2(C(=C([C@]1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)OCC(CC)CCCC
• Canonical SMILES: CCCCC(COC(=O)C1C(C(=O)OCC(CCCC)CC)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl)CC
• InChI: InChI=1S/C25H36Cl6O4/c1-5-9-11-15(7-3)13-34-21(32)17-18(22(33)35-14-16(8-4)12-10-6-2)24(29)20(27)19(26)23(17,28)25(24,30)31/h15-18H,5-14H2,1-4H3/t15?,16?,17?,18?,23-,24+
• InChIKey: ONIHOIFWLALAQH-FVGKWTSXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(2-ethylhexyl) (1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-bis(2-ethylhexyl) (1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
• Synonyms: Bis(2-ethylhexyl) chlorendate; 双(2-乙基己基)氯菌酸酯

Database IDs

• CAS Number: 4827-55-8
• EC Number: 225-405-1
• MDL Number: MFCD00213562
• PubChem SID: 162232536
• PubChem CID: 71310128

CALCULATED PROPERTIES

• Acid pKa: 14.425789
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.597669
• LogD (pH = 7.4): 9.597669
• Log P: 9.364335
• Molar Refractivity: 145.6096 cm^3
• Polarizability: 57.830498 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 233 °C/0.3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.24 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C25H36Cl6O4