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Molecule
5-Fluoro-2-Methylbenzothiazole
CAS: 399-75-7 · C8H6FNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 399-75-7
- Molecular Formula
- C8H6FNS
- Molecular Mass
- 167.21 g/mol
Identifiers
CAS Registry Number
399-75-7
SMILES
Cc1nc2cc(F)ccc2s1
InChI Key
LDBFGRGBYVULTJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
Names and Synonyms
- 5-Fluoro-2-Methylbenzothiazole Synonym
- Benzothiazole, 5-fluoro-2-methyl- Synonym
- 5-Fluoro-2-methylbenzothiazole Synonym
- 5-Fluoro-2-methyl-1,3-benzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.21 g/mol | CAS Common Chemistry |
| 167.20799999999997 g/mol | RDKit | |
| 167.208 g/mol | RDKit | |
| 167.201 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=CC=2SC(=NC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6FNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LDBFGRGBYVULTJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Fluoro-2-methylbenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 2.7438200000000013 | RDKit |
| 2.7438 | RDKit | |
| Molar Refractivity | 44.31500000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 167.020498412 g/mol | RDKit |
| Boiling Point | 110-112 °C @ 7 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 = 167.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6FNS.
