CAS No.: 69-78-3 — 5,5'-Dithiobis(2-nitrobenzoic acid) (5,5-二巯基-2,2-二硝基苯甲酸)

1. Primary Information

English name:	5,5'-Dithiobis(2-nitrobenzoic acid)
CAS No.:	69-78-3
Molecular formula:	C₁₄H₈N₂O₈S₂
Molecular weight:	396.4 g/mol
SMILES:	C1=CC(=C(C=C1SSC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-]
Structural class:
Other identifiers:	5,5'-Dithiobis(2-nitrobenzoic Acid) 5,5'-Dithiobis(nitrobenzoate) Acid, Dithionitrobenzoic Dithionitrobenzoic Acid DTNB

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	160	2-8°C	in stock	-
Kehua Intelligence	1g	BR，98%	36	2-8°C	in stock	-
Kehua Intelligence	5g	BR，98%	128	2-8°C	in stock	-
Kehua Intelligence	10g	BR，98%	228	2-8°C	in stock	-
Kehua Intelligence	25g	BR，98%	432	2-8°C	in stock	-
Kehua Intelligence	100g	BR，98%	1480	2-8°C	in stock	-
Kehua Intelligence	500g	BR，98%	6240	2-8°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 34 35 0 0 0 0 0 0 0999 V2000 -0.5647 3.2601 -0.8596 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 3.2607 0.8604 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -2.3362 0.1379 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 -2.3360 -0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5337 -2.1963 -1.9404 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 -2.1959 1.9411 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7780 -0.4888 0.9666 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7771 -0.4898 -0.9682 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.5115 -2.0706 0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5107 -2.0711 -0.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7198 -0.8691 0.4128 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7191 -0.8697 -0.4136 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5264 -0.2762 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 -0.2761 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 2.0262 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 2.0254 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7214 0.0957 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 0.0955 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5631 0.6890 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 0.6894 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 2.3980 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 2.3979 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9531 1.4328 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 1.4323 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 -1.6638 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 -1.6636 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6384 0.3921 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 0.3931 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1882 3.4353 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 3.4352 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8706 1.7633 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8703 1.7625 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 -3.2679 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -3.2675 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 25 1 0 0 0 0 3 33 1 0 0 0 0 4 26 1 0 0 0 0 4 34 1 0 0 0 0 5 25 2 0 0 0 0 6 26 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 23 2 0 0 0 0 21 29 1 0 0 0 0 22 24 2 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 M CHG 4 7 -1 8 -1 11 1 12 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid

4.2 InChI

InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)

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)