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Cas Database |
| Name |
Thionitrobenzoic acid |
EINECS | N/A |
| CAS No. | 15139-21-6 | Density | 1.575 g/cm3 |
| PSA | 121.92000 | LogP | 2.10490 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C7H5NO4S | Boiling Point | 419.2 °C at 760 mmHg |
| Molecular Weight | 199.187 | Flash Point | 207.4 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2-Nitro-5-mercaptobenzoicacid;2-Nitro-5-thiobenzoic acid;2-Nitro-5-thiolbenzoic acid;3-Carboxy-4-nitrobenzenethiol;5-Mercapto-2-nitrobenzoic acid; |
Article Data | 46 |
Thionitrobenzoic acid Synthetic route
- 69-78-3
5,5'-dithiobis-(2-nitrobenzoic acid)
- 15139-21-6
5-thio-2-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate In ethanol; water at 0 - 20℃; | 97% |
| With dithionite(2-); cetyltrimethylammonim bromide In water Kinetics; Equilibrium constant; further reagents, catalysts; | |
| With 2-(N,N-dimethylamino)ethanol; 2-mercaptoethylamine hydrochloride In water at 25℃; for 1h; Yield given; |
- 15139-21-6
5-thio-2-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride; 2-amino-2-hydroxymethyl-1,3-propanediol; diothiothreitol In water at 20℃; for 2h; pH=8; | 55% |
- 69-78-3
5,5'-dithiobis-(2-nitrobenzoic acid)
A
- 15139-21-6
5-thio-2-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| In water at 25℃; Rate constant; spectroscopic method, variation of the pH: the rate constant for the thiol-disulfide exchange (kSH) and for the thiolate ion-disulfide exchange (Ks-) as well as the activation energy were determined; |
- 52-90-4
L-Cysteine
- 149997-68-2
5-(2-cyanoethyldithio)-2-nitrobenzoic acid
A
- 15139-21-6
5-thio-2-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| With sodium phosphate buffer In ethanol Rate constant; |
- 7218-04-4, 26117-28-2, 616-91-1
N-Acetylcysteine
- 69-78-3
5,5'-dithiobis-(2-nitrobenzoic acid)
| Conditions | Yield |
|---|---|
| In water at 25℃; Rate constant; spectroscopic method, variation of the pH: the rate constant for the thiol-disulfide exchange (kSH) and for the thiolate ion-disulfide exchange (Ks-) as well as the activation energy were determined; |
- 52-66-4
DL-Penicillamin
- 69-78-3
5,5'-dithiobis-(2-nitrobenzoic acid)
A
- 15139-21-6
5-thio-2-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| In water at 25℃; Rate constant; spectroscopic method, variation of the pH: the rate constant for the thiol-disulfide exchange (kSH) and for the thiolate ion-disulfide exchange (Ks-) as well as the activation energy were determined; |
- 552-24-9
5,5’-dithiobis(2-nitrobenzoate)
A
- 15139-21-6
5-thio-2-nitrobenzoic acid
B
- 77874-90-9
3-carboxylate-4-nitrothiophenoxide ion
| Conditions | Yield |
|---|---|
| With sodium dithionite; di-C18 vesicles; Tris buffer; potassium chloride at 25℃; Rate constant; also Di-C16 vesicles, also laced with varying ammounts cholesterol; |
- 69-78-3
5,5'-dithiobis-(2-nitrobenzoic acid)
- 3411-58-3, 69685-04-7, 85950-53-4, 89830-80-8
L-cysteine ethylester
A
- 15139-21-6
5-thio-2-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| In water at 25℃; Rate constant; spectroscopic method, variation of the pH: the rate constant for the thiol-disulfide exchange (kSH) and for the thiolate ion-disulfide exchange (Ks-) as well as the activation energy were determined; |
A
- 15139-21-6
5-thio-2-nitrobenzoic acid
B
- 107-13-1
acrylonitrile
| Conditions | Yield |
|---|---|
| hydroxide In water; dimethyl sulfoxide at 25℃; Rate constant; elimination, other base; |
A
- 15139-21-6
5-thio-2-nitrobenzoic acid
B
- 764-42-1
1,2-Dicyanoethylene
| Conditions | Yield |
|---|---|
| piperidine In water; dimethyl sulfoxide at 25℃; Rate constant; elimination, other bases; |
Thionitrobenzoic acid Specification
The Thionitrobenzoic acid, with the CAS registry number 15139-21-6, is also known as 5-Mercapto-2-nitrobenzoate. This chemical's molecular formula is C7H5NO4S and molecular weight is 199.1839. Its systematic name is called 2-nitro-5-sulfanylbenzoic acid.
Physical properties of Thionitrobenzoic acid: (1)ACD/LogP: 2.30; (2)ACD/LogD (pH 5.5): -1.38; (3)ACD/LogD (pH 7.4): -1.84; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.682; (12)Molar Refractivity: 47.9 cm3; (13)Molar Volume: 126.4 cm3; (14)Surface Tension: 76.1 dyne/cm; (15)Density: 1.575 g/cm3; (16)Flash Point: 207.4 °C; (17)Enthalpy of Vaporization: 70.94 kJ/mol; (18)Boiling Point: 419.2 °C at 760 mmHg; (19)Vapour Pressure: 8.87E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(cc(S)cc1)C(=O)O
(2)InChI: InChI=1/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)
(3)InChIKey: GANZODCWZFAEGN-UHFFFAOYAP
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