CAS No.: 1861-32-1 — Chlorthal-dimethyl (氯酞酸甲酯/敌草索)

1. Primary Information

English name:	Chlorthal-dimethyl
CAS No.:	1861-32-1
Molecular formula:	C₁₀H₆Cl₄O₄
Molecular weight:	332.0 g/mol
SMILES:	COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl
Structural class:
Other identifiers:	Dacthal DCPA dimethyl 2,3,5,6-tetrachloro-terephthalate dimethyl 2,3,5,6-tetrachloroterephthalate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene	152	2-8℃	in stock	-
Kehua Intelligence	250mg	HPLC≥97%	288	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 24 0 0 0 0 0 0 0999 V2000 1.5855 2.7037 0.1835 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 2.7025 0.1845 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -2.7025 0.1840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5856 -2.7036 0.1836 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3528 0.0002 -1.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3525 -0.0001 -1.0883 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.0010 1.2053 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 -0.0012 1.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 0.0005 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 -0.0005 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 1.2083 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 1.2077 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 -1.2077 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -1.2082 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8588 0.0010 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 -0.0011 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7783 -0.0007 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7780 0.0008 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1988 -0.9009 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1998 0.8994 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 -0.0013 -2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0212 0.0016 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1985 0.9009 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1996 -0.8992 -0.7630 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 15 1 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate

4.2 InChI

InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3

4.3 InChIKey

NPOJQCVWMSKXDN-UHFFFAOYSA-N

4.4 Canonical SMILES

COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)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)