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2-Mercaptobenzothiazole Sodium Salt
CAS: 2492-26-4 | C7H5NNaS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2492-26-4
Molecular Formula:
C7H5NNaS2
Molecular Mass:
190.25 g/mol
Names and Synonyms:
2-Mercaptobenzothiazole Sodium Salt
2(3H)-Benzothiazolethione, sodium salt (1:1)
2(3H)-Benzothiazolethione, sodium salt
Sodium, (2-benzothiazolylthio)-
Benzothiazole, 2-mercapto-, sodium deriv.
Duodex
2-Mercaptobenzothiazole sodium salt
Sodium 2-mercaptobenzothiazole
Sodium 2-benzothiazolethiolate
Nacap
Sodium 2-benzothiazolethioate
Sodium 2-mercaptobenzothiazolate
2-Benzothiazolethiol sodium salt
Sodium MBT
Sanbit N-G
Sodium 2-benzothiazolylthiolate
Norust GL 50
Sodium 2(3H)-benzothiazolethione
1,3-Benzothiazol-2-ylsulfanylsodium
Identifiers:
SMILES:
Sc1nc2ccccc2s1.[Na]
InChI:
InChI=1S/C7H5NS2.Na/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9);
Key Properties
Melting Point
>300 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.25 g/mol | CAS Common Chemistry |
| 190.248 g/mol | RDKit | |
| 189.97611043999999 g/mol | RDKit | |
| Canonical SMILES | [Na].S=C1SC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NS2.Na/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=KRXFTOUYGXMRRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 2-Mercaptobenzothiazole sodium salt | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 2.2041999999999993 | RDKit |
| Molar Refractivity | 52.62600000000002 | RDKit |
