CAS No.: 39765-80-5 — trans-Nonachlor (反式-九氯丹)

1. Primary Information

English name:	trans-Nonachlor
CAS No.:	39765-80-5
Molecular formula:	C₁₀H₅Cl₉
Molecular weight:	444.2 g/mol
SMILES:	C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
Structural class:
Other identifiers:	1,2,3,4,5,6,7,8,8-nonachloro-3a,4,7,7a- tetrahydro-4,7-methanoindan nonachlor nonachlor, (cis)-isomer nonachlor, (trans)-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1ml	100ug/ml	528	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 26 0 1 0 0 0 0 0999 V2000 1.4677 2.7655 -0.5073 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 -2.7652 -0.5077 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 0.0002 -2.6036 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5405 0.0002 -0.2221 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 2.7177 -0.6858 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4074 -2.7178 -0.6858 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0552 -0.0001 0.8133 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 1.7105 2.5844 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 -1.7107 2.5841 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4615 0.7866 -0.8130 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4614 -0.7866 -0.8130 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9344 1.1272 -0.1980 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9346 -1.1271 -0.1981 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8349 0.0001 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7386 1.1941 -0.0660 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7384 -1.1942 -0.0660 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6716 -0.0001 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 0.6694 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 -0.6696 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 1.1270 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 -1.1270 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 1.3428 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5657 -1.3429 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0661 -0.0002 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(1R,2S,3R,5S,6R,7S)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.02,6]dec-8-ene

4.2 InChI

InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5?,8+,9-

4.3 InChIKey

OCHOKXCPKDPNQU-FLVMBEMLSA-N

4.4 Canonical SMILES

C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl

4.5 Isomeric SMILES

[C@@H]12[C@@H]([C@H](C([C@H]1Cl)Cl)Cl)[C@]3(C(=C([C@@]2(C3(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)