CAS No.: 28044-83-9 — Heptachlor Epoxide A (环氧七氯)

1. Primary Information

English name:	Heptachlor Epoxide A
CAS No.:	28044-83-9
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:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in acetone	96	2-8℃	in stock	-
Kehua Intelligence	1ml	1000μg/ml in methanol	208	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	80	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in n-hexane	96	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 1.9572 1.7382 1.7571 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4191 -2.7868 -1.0205 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 -1.6968 0.3569 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 -1.7227 2.1088 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 -0.8887 -0.1381 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 2.5962 -1.3562 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2555 -0.1935 -3.0645 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 1.8621 -0.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4493 0.4338 1.2800 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8916 -0.8683 0.5052 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5129 1.4575 1.0360 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6097 0.8299 0.2412 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9920 0.6926 0.7358 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3626 -1.1531 -0.3902 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2357 -0.5584 -0.1883 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5358 -0.7690 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 1.0598 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -0.0327 -1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 0.2159 2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 -1.6830 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 2.1286 1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6474 1.0492 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -0.6434 -1.2765 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,3R,5R,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-WOBUKFROSA-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)