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31107-44-5

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Basic Information
CAS No.: 31107-44-5
Name: 1,2,3,4,6,7,8,9,10,10,11,11-dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran
Molecular Structure:
Molecular Structure of 31107-44-5 (1,2,3,4,6,7,8,9,10,10,11,11-dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran)
Formula: C14H4Cl12O
Molecular Weight: 613.621
Synonyms: 1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4α,5α,6,9,9α,9β-octahydro-1,4:6,9-dimethanodibenzofuran;Dechlorane 602;
EINECS: 250-472-9
Density: 2.04 g/cm3
Melting Point: 296-298oC
Boiling Point: 552.3 °C at 760 mmHg
Flash Point: 177.9 °C
PSA: 9.23000
LogP: 7.67720
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    31107-44-5

    1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran

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  • Dechlorane 602

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    Dechlorane 602

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Specification

The 1,4:6,9-Dimethanodibenzofuran,1,2,3,4,6,7,8,9,10,10,11,11-dodecachloro-1,4,4α,5α,6,9,9α,9β-octahydro-, with the CAS registry number 31107-44-5, is also known as 1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4α,5α,6,9,9α,9β-octahydro-1,4:6,9-dimethanodibenzofuran. Its EINECS registry number is 250-472-9. This chemical's molecular formula is C14H4Cl12O and molecular weight is 613.61696. Its IUPAC name is called .

Physical properties of 1,4:6,9-Dimethanodibenzofuran,1,2,3,4,6,7,8,9,10,10,11,11-dodecachloro-1,4,4α,5α,6,9,9α,9β-octahydro-: (1)ACD/LogP: 8.38; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 8.38; (4)ACD/LogD (pH 7.4): 8.38; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 862126.88; (8)ACD/KOC (pH 7.4): 862126.88; (9)#H bond acceptors: 1; (10)Index of Refraction: 1.696; (11)Molar Refractivity: 115.27 cm3; (12)Molar Volume: 299.5 cm3; (13)Surface Tension: 68.1 dyne/cm; (14)Density: 2.04 g/cm3; (15)Flash Point: 177.9 °C; (16)Enthalpy of Vaporization: 80.18 kJ/mol; (17)Boiling Point: 552.3 °C at 760 mmHg; (18)Vapour Pressure: 1.11E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C12C3C(C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)OC1C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl
(2)InChI: InChI=1S/C14H4Cl12O/c15-3-5(17)11(21)7-1(9(3,19)13(11,23)24)2-8(27-7)12(22)6(18)4(16)10(2,20)14(12,25)26/h1-2,7-8H
(3)InChIKey: CDBKZZACXQLFMK-UHFFFAOYSA-N