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

• ChemBase ID: 127075
• Molecular Formular: C11H8Cl6O4
• Molecular Mass: 416.89682
• Monoisotopic Mass: 413.85537482
• SMILES: COC(=O)[C@H]1[C@H]([C@@]2(C(=C([C@]1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C11H8Cl6O4/c1-20-7(18)3-4(8(19)21-2)10(15)6(13)5(12)9(3,14)11(10,16)17/h3-4H,1-2H3/t3-,4+,9-,10+
• InChIKey: MDHHRPHYYRMIPH-OWEGFZGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl (1S,2S,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-dimethyl (1S,2S,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
• Synonyms: Dimethyl hexachloroendomethylenetetrahydrophthalate; 1,4,5,6,7,7-Hexachlorobicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid dimethyl ester; NSC12446; Dimethyl chlorendate

Database IDs

• CAS Number: 1773-89-3
• EC Number: 217-202-1
• PubChem SID: 162221398
• PubChem CID: 164881; 57305859
• Chemspider ID: 24751856
• Wikipedia Title: Dimethyl_chlorendate

CALCULATED PROPERTIES

• Acid pKa: 14.438702
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5525131
• LogD (pH = 7.4): 3.5525131
• Log P: 3.3191798
• Molar Refractivity: 81.3132 cm^3
• Polarizability: 32.50052 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 428.4 °C
• Flash Point: 162.8 °C
• Density: 1.71 g/cm^3