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Molecule
2-Benzothiazoleacetonitrile
CAS: 56278-50-3 · C9H6N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56278-50-3
- Molecular Formula
- C9H6N2S
- Molecular Mass
- 174.23 g/mol
Identifiers
CAS Registry Number
56278-50-3
SMILES
N#CCc1nc2ccccc2s1
InChI Key
ZMZSYUSDGRJZNT-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2
Names and Synonyms
- 2-Benzothiazoleacetonitrile Synonym
- 2-Benzothiazoleacetonitrile Synonym
- 2-(Cyanomethyl)benzothiazole Synonym
- 2-Benzothiazolylacetonitrile Synonym
- NSC 379416 Synonym
- 1,3-Benzothiazol-2-ylacetonitrile Synonym
- 2-(Cyanomethyl)-1,3-benzothiazole Synonym
- 2-(Benzothiazol-2-yl)acetonitrile Synonym
- 2-(Benzo[d]thiazol-2-yl)acetonitrile Synonym
- 2-(1,3-Benzothiazol-2-yl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.23 g/mol | CAS Common Chemistry |
| 174.22799999999998 g/mol | RDKit | |
| 174.228 g/mol | RDKit | |
| 174.221 g/mol | chempirical lib | |
| 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 |
| 2.3624 | RDKit | |
| Molar Refractivity | 48.937000000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 174.025169192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 174.23 g/mol. Edit any field — others recompute live.
