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Mercaptobenzimidazole
CAS: 583-39-1 | C7H6N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
583-39-1
Molecular Formula:
C7H6N2S
Molecular Mass:
150.21 g/mol
Names and Synonyms:
Mercaptobenzimidazole
2H-Benzimidazole-2-thione, 1,3-dihydro-
2-Benzimidazolethiol
2-Benzimidazolinethione
1,3-Dihydro-2H-benzimidazole-2-thione
2-Mercaptobenzimidazole
1H-Benzimidazole-2-thiol
ASM MB
2-Thiobenzimidazole
Antioxidant MB
o-Phenylenethiourea
Antigene MB
Permanax 21
2-Benzimidazolethione
Vulkanox MB
AO-MB
Nocrac MB
Vulkanox MBI
G 580
2-Mercapto-1H-benzimidazole
Antioxidant MB/K
MB/K
Antage MB
Sumilizer MB
MB
2,3-Dihydro-1H-benzimidazole-2-thione
Nonflex MB
1,3-Dihydro-2H-benzoimidazole-2-thione
NSC 186246
NSC 21414
Benzimidazolin-2-thione
Sandant MB
Vulkanox MG
1H-Benzo[d]imidazole-2(3H)-thione
Curekind MBI/B
1H-Benzo[d]imidazole-2-thiol
2-Sulfhydrylbenzimidazole
MBI 80
Rhenogran MBI 80
1,3-Dihydrobenzimidazole-2-thione
1H-Benzoimidazole-2-thiol
1H-1,3-Benzodiazole-2-thiol
1,3-Dihydro-benzoimidazole-2-thione
Identifiers:
SMILES:
Sc1nc2ccccc2[nH]1
InChI:
InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
Key Properties
Melting Point
298 °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 | 150.21 g/mol | CAS Common Chemistry |
| 150.206 g/mol | RDKit | |
| 150.025169192 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mercaptobenzimidazole | CAS Common Chemistry |
| Canonical SMILES | S=C1NC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=YHMYGUUIMTVXNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 298 °C | CAS Common Chemistry |
| Name | 2-Mercaptobenzimidazole | CAS Common Chemistry |
| Mercaptobenzimidazole | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 1.8515999999999995 | RDKit |
| Molar Refractivity | 43.345700000000015 | RDKit |
