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Molecule
2-Methyl-5-Phenylbenzothiazole
CAS: 71215-89-9 · C14H11NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71215-89-9
- Molecular Formula
- C14H11NS
- Molecular Mass
- 225.32 g/mol
Identifiers
CAS Registry Number
71215-89-9
SMILES
Cc1nc2cc(-c3ccccc3)ccc2s1
InChI Key
KUZZADDAFBFKBN-UHFFFAOYSA-N
InChI
InChI=1S/C14H11NS/c1-10-15-13-9-12(7-8-14(13)16-10)11-5-3-2-4-6-11/h2-9H,1H3
Names and Synonyms
- 2-Methyl-5-Phenylbenzothiazole Synonym
- Benzothiazole, 2-methyl-5-phenyl- Synonym
- 2-Methyl-5-phenylbenzothiazole Synonym
- 2-Methyl-5-phenyl-1,3-benzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.32 g/mol | CAS Common Chemistry |
| 225.316 g/mol | RDKit | |
| 225.309 g/mol | chempirical lib | |
| Canonical SMILES | N=1C2=CC(=CC=C2SC1C)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11NS/c1-10-15-13-9-12(7-8-14(13)16-10)11-5-3-2-4-6-11/h2-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KUZZADDAFBFKBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C | CAS Common Chemistry |
| Name | 2-Methyl-5-phenylbenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 4.271720000000001 | RDKit |
| 4.2717 | RDKit | |
| Molar Refractivity | 69.79300000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 225.061220352 g/mol | RDKit |
| Boiling Point | 209-210 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 225.32 g/mol. Edit any field — others recompute live.
