CAS No.15139-21-6,thionitrobenzoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	15139-21-6
Name:	thionitrobenzoic acid
Article Data:	46

Formula:	C₇H₅NO₄S
Molecular Weight:	199.187
Synonyms:	2-Nitro-5-mercaptobenzoicacid;2-Nitro-5-thiobenzoic acid;2-Nitro-5-thiolbenzoic acid;3-Carboxy-4-nitrobenzenethiol;5-Mercapto-2-nitrobenzoic acid;
Density:	1.575 g/cm³
Boiling Point:	419.2 °C at 760 mmHg
Flash Point:	207.4 °C
PSA:	121.92000
LogP:	2.10490

Synthetic route

: 69-78-3
5,5'-dithiobis-(2-nitrobenzoic acid)

: 15139-21-6
5-thio-2-nitrobenzoic acid

Conditions

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;

: 5,5’-dithiobis-(2-nitrobenzoic acid)

: 15139-21-6
5-thio-2-nitrobenzoic acid

Conditions

Conditions	Yield
With hydrogenchloride; 2-amino-2-hydroxymethyl-1,3-propanediol; diothiothreitol In water at 20℃; for 2h; pH=8;	55%

: 921-01-7, 3374-22-9, 4371-52-2, 40143-64-4, 40143-66-6, 40143-69-9, 52-90-4
rac-cysteine

: 69-78-3
5,5'-dithiobis-(2-nitrobenzoic acid)

A: 15139-21-6
5-thio-2-nitrobenzoic acid

B: 5-(2-Amino-2-carboxy-ethyldisulfanyl)-2-nitro-benzoic acid

Conditions

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;

...Expand

: 52-90-4
L-Cysteine

: 149997-68-2
5-(2-cyanoethyldithio)-2-nitrobenzoic acid

A: 15139-21-6
5-thio-2-nitrobenzoic acid

B: (R)-2-Amino-3-(2-cyano-ethyldisulfanyl)-propionic acid

Conditions

Conditions	Yield
With sodium phosphate buffer In ethanol Rate constant;

...Expand

: 7218-04-4, 26117-28-2, 616-91-1
N-Acetylcysteine

: 69-78-3
5,5'-dithiobis-(2-nitrobenzoic acid)

A

B: 5-(2-Acetylamino-2-carboxy-ethyldisulfanyl)-2-nitro-benzoic acid

Conditions

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;

...Expand

: 52-66-4
DL-Penicillamin

: 69-78-3
5,5'-dithiobis-(2-nitrobenzoic acid)

A: 15139-21-6
5-thio-2-nitrobenzoic acid

B: 5-(2-Amino-2-carboxy-1,1-dimethyl-ethyldisulfanyl)-2-nitro-benzoic acid

Conditions

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;

...Expand

: 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

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

B: 5-(2-Amino-2-ethoxycarbonyl-ethyldisulfanyl)-2-nitro-benzoic acid

Conditions

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;

...Expand

: 5-(2-Cyano-ethylsulfanyl)-2-nitro-benzoic acid

A: 15139-21-6
5-thio-2-nitrobenzoic acid

B: 107-13-1
acrylonitrile

Conditions

Conditions	Yield
hydroxide In water; dimethyl sulfoxide at 25℃; Rate constant; elimination, other base;

: 5-(1,2-Dicyano-ethylsulfanyl)-2-nitro-benzoic acid

A: 15139-21-6
5-thio-2-nitrobenzoic acid

B: 764-42-1
1,2-Dicyanoethylene

Conditions

Conditions	Yield
piperidine In water; dimethyl sulfoxide at 25℃; Rate constant; elimination, other bases;

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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