CAS No.: 288071-87-4 — 4,7-Bis(5-bromothiophen-2-yl)benzo[c][1,2,5]thiadiazole (4,7-双(2-溴-5-噻吩基)-2,1,3-苯并噻二唑)

1. Primary Information

English name:	4,7-Bis(5-bromothiophen-2-yl)benzo[c][1,2,5]thiadiazole
CAS No.:	288071-87-4
Molecular formula:	C₁₄H₆BR₂N₂S₃
Molecular weight:	458.2 g/mol
SMILES:	C1=C(C2=NSN=C2C(=C1)C3=CC=C(S3)Br)C4=CC=C(S4)Br
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥98%	208	2-8℃	in stock	-
Kehua Intelligence	100mg	98%	240	2-8℃	in stock	-
Kehua Intelligence	250mg	98%	400	2-8℃	in stock	-
Kehua Intelligence	1g	98%	1014	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 27 30 0 0 0 0 0 0 0999 V2000 6.9234 1.4380 0.8714 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.9229 1.4394 0.8710 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 1.3314 0.7683 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 1.3305 0.7690 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -3.1202 0.7585 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2795 -2.1069 0.4531 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2799 -2.1069 0.4522 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 0.2402 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4791 0.2402 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7544 -0.9239 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -0.9239 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 1.3645 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 1.3645 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9144 0.2388 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 0.2386 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7809 -0.5424 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7812 -0.5422 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1441 -0.2402 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1443 -0.2401 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2674 0.7607 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2672 0.7601 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 2.2901 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 2.2900 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 -1.2955 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 -1.2947 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9849 -0.7378 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9854 -0.7370 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole

4.2 InChI

InChI=1S/C14H6Br2N2S3/c15-11-5-3-9(19-11)7-1-2-8(10-4-6-12(16)20-10)14-13(7)17-21-18-14/h1-6H

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)

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)