CAS No.: 1024-57-3 — Epoxyheptachlor (Heptachlor-Endo-Epoxide)

1. Primary Information

English name:	Epoxyheptachlor
CAS No.:	1024-57-3
Molecular formula:	C₁₀H₅Cl₇O
Molecular weight:	389.3 g/mol
SMILES:	C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl
Structural class:
Other identifiers:	Epoxide, Heptachlor Heptachlor Epoxide

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in methanol	112	-20℃	in stock	-
Kehua Intelligence	1ml	100μg/ml in ethyl acetate	48	-20℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in n-hexane	112	-20℃	in stock	-
Kehua Intelligence	10mg	99%	600	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 23 26 0 1 0 0 0 0 0999 V2000 1.7328 2.3456 1.2092 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -2.9259 -0.0922 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4397 -1.6428 0.3968 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4482 -0.8407 2.6264 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2669 -0.6375 0.4037 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 2.1363 -2.0662 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 -1.1314 -2.8713 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9216 1.3869 0.5994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5547 0.7883 0.9417 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8478 -0.7280 0.5856 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5672 1.5826 0.1796 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4798 0.6702 -0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9331 0.9593 0.4963 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5213 -1.1860 -0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0819 -0.7577 -0.3453 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5487 -0.4284 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 0.8433 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -0.4340 -1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 0.9560 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -1.2847 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 2.5520 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8686 0.9310 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 -1.2576 -1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 23 1 0 0 0 0 17 18 2 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(1S,2R,3S,5S,6R,7S,8R)-1,6,8,9,10,11,11-heptachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene

4.2 InChI

InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H/t1-,2+,3+,4-,5+,8+,9-/m0/s1

4.3 InChIKey

ZXFXBSWRVIQKOD-UOFFAGTMSA-N

4.4 Canonical SMILES

C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl

4.5 Isomeric SMILES

[C@@H]12[C@@H]([C@H]([C@@H]3[C@H]1O3)Cl)[C@]4(C(=C([C@@]2(C4(Cl)Cl)Cl)Cl)Cl)Cl

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)