CAS No.: 12672-29-6 — 3,3',5,5'-Tetrachlorobiphenyl (Aroclor 1248)

1. Primary Information

English name:	3,3',5,5'-Tetrachlorobiphenyl
CAS No.:	12672-29-6
Molecular formula:	C₁₂H₆Cl₄
Molecular weight:	292.0 g/mol
SMILES:	C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl
Structural class:
Other identifiers:	3,3',5,5'-tetrachlorobiphenyl 3,5,3',5'-tetrachlorobiphenyl

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1ml	200μg/ml in methanol	416	RT	in stock	-
Kehua Intelligence	1ml	50μg/ml in n-hexane	312	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 -3.6769 2.6060 0.7000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6768 2.6061 -0.7000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6766 -2.6064 -0.6990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 -2.6065 0.6990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 0.0001 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 0.0001 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4209 -1.1667 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 -1.1667 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 1.1668 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 1.1668 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 1.1669 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 1.1668 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 -1.1668 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 -1.1668 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5133 0.0001 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5133 0.0001 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9078 -2.0836 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 -2.0836 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 2.0836 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9079 2.0837 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6012 0.0001 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 0.0000 0.0004 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 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1,3-dichloro-5-(3,5-dichlorophenyl)benzene

4.2 InChI

InChI=1S/C12H6Cl4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H

4.3 InChIKey

UTMWFJSRHLYRPY-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2)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)