CAS No.: 52663-78-2 — 2,2',3,3',4,4',5,6-Octachlorobiphenyl (2,2',3,3',4,4',5,6-八氯联苯)

1. Primary Information

English name:	2,2',3,3',4,4',5,6-Octachlorobiphenyl
CAS No.:	52663-78-2
Molecular formula:	C₁₂H₂Cl₈
Molecular weight:	429.8 g/mol
SMILES:	C1=CC(=C(C(=C1C2=C(C(=C(C(=C2Cl)Cl)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	5mg	-	2000	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 22 23 0 0 0 0 0 0 0999 V2000 -0.3575 -2.7116 -0.2120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 2.7119 -0.2101 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -0.0020 2.4091 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4969 2.7192 0.0173 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 -2.7193 0.0169 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0644 -0.0003 0.1314 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 0.0002 2.0573 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3920 -0.0004 -0.8899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 0.0001 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9112 0.0003 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 -1.2079 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 1.2081 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 -0.0002 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4689 0.0009 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 1.2080 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 -1.2080 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 -0.0001 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 -0.0002 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 0.0010 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 0.0003 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 0.0013 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 0.0012 -2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 15 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 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1,2,3,4,5-pentachloro-6-(2,3,4-trichlorophenyl)benzene

4.2 InChI

InChI=1S/C12H2Cl8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H

4.3 InChIKey

JAHJITLFJSDRCG-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC(=C(C(=C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl

4.5 Isomeric SMILES

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)