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Mercaptobenzothiazole
CAS: 149-30-4 | C7H5NS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
149-30-4
Molecular Formula:
C7H5NS2
Molecular Mass:
167.26 g/mol
Names and Synonyms:
Mercaptobenzothiazole
2(3H)-Benzothiazolethione
2-Benzothiazolethiol
2-Benzothiazolinethione
Captax
MBT
2-Mercaptobenzothiazole
2-Mercaptobenzthiazole
Mertax
Nuodeb 84
Rotax
Royal MBT
Thiotax
Mercaptobenzothiazole
Pneumax MBT
Mercaptobenzthiazole
Soxinol M
Vulkacit Mercapto
Ekagom G
Vulkacit M
Kaptax
Dermacid
Accelerator M
Kaptaks
2-MBT
Mebetizole
Mebithizol
Vulkacit Mercapto/C
Accel M
2-Benzothiazolyl mercaptan
Nocceler M
MBT (vulcanization accelerator)
Aero Promoter 412
Sanceler M
Vulkacit Mercapto/MG
2,3-Dihydrobenzothiazole-2-thione
Mebetizol
Wobezit M
Nonflex NB
Benz-1,3-thiazolidine-2-thione
1,3-Benzothiazole-2-thione
Vulkafil ZN 94TT01
2-Sulfanylbenzothiazole
Nocceler M-P
Perkacit MBT
1,3-Benzothiazole-2-thiol
NSC 2041
Vulkacit Mercapto MG/C
Aero 407
Sanceler M-G
Benzothiazolethiol
Benzo[d]thiazole-2-thiol
2-Mercapto-1H-benzothiazole
Oricel M
RU 3
Captax MBT
DT 402
OCID
M 2
M 2 (rust inhibitor)
accelerator MBT
NB
Rubator MBT
MBT-2
Accelerant M
Rhenogran MBT 80
MBT 80
2,3-Dihydro-1,3-benzothiazole-2-thione
2-Mercaptobenzo[d]thiazole
Rhenogran MBT
Identifiers:
SMILES:
Sc1nc2ccccc2s1
InChI:
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
Key Properties
Melting Point
180.2-181.7 °C
CAS Common Chemistry
Density
1.42 g/cm³
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 | 167.26 g/mol | CAS Common Chemistry |
| 167.25799999999998 g/mol | RDKit | |
| 166.98634116 g/mol | RDKit | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.42 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mercaptobenzothiazole | CAS Common Chemistry |
| Canonical SMILES | S=C1SC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=YXIWHUQXZSMYRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180.2-181.7 °C | CAS Common Chemistry |
| Name | 2-Mercaptobenzothiazole | CAS Common Chemistry |
| Mercaptobenzothiazole | CAS Common Chemistry | |
| Heavy Atom Count | 10 | 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 | 2.585 | RDKit |
| Molar Refractivity | 46.87200000000002 | RDKit |
