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2-Benzothiazoleacetonitrile
CAS: 56278-50-3 | C9H6N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56278-50-3
Molecular Formula:
C9H6N2S
Molecular Mass:
174.23 g/mol
Names and Synonyms:
2-Benzothiazoleacetonitrile
2-Benzothiazoleacetonitrile
2-(Cyanomethyl)benzothiazole
2-Benzothiazolylacetonitrile
NSC 379416
1,3-Benzothiazol-2-ylacetonitrile
2-(Cyanomethyl)-1,3-benzothiazole
2-(Benzothiazol-2-yl)acetonitrile
2-(Benzo[d]thiazol-2-yl)acetonitrile
2-(1,3-Benzothiazol-2-yl)acetonitrile
Identifiers:
SMILES:
N#CCc1nc2ccccc2s1
InChI:
InChI=1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2
Key Properties
Melting Point
98-100 °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 | 174.23 g/mol | CAS Common Chemistry |
| 174.22799999999998 g/mol | RDKit | |
| 174.025169192 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=NC=2C=CC=CC2S1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZMZSYUSDGRJZNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98-100 °C | CAS Common Chemistry |
| Name | 2-Benzothiazoleacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 2.36238 | RDKit |
| Molar Refractivity | 48.937000000000026 | RDKit |
