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Molecule
2-Amino-6-Fluorobenzothiazole
CAS: 348-40-3 · C7H5FN2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 348-40-3
- Molecular Formula
- C7H5FN2S
- Molecular Mass
- 168.20 g/mol
Identifiers
CAS Registry Number
348-40-3
SMILES
N=c1[nH]c2ccc(F)cc2s1
InChI Key
CJLUXPZQUXVJNF-UHFFFAOYSA-N
InChI
InChI=1S/C7H5FN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
Names and Synonyms
- 2-Amino-6-Fluorobenzothiazole Synonym
- 2-Benzothiazolamine, 6-fluoro- Synonym
- Benzothiazole, 2-amino-6-fluoro- Synonym
- 6-Fluoro-2-benzothiazolamine Synonym
- 2-Amino-6-fluorobenzothiazole Synonym
- 6-Fluoro-2-aminobenzothiazole Synonym
- 6-Fluoro-1,3-benzothiazol-2-ylamine Synonym
- 6-Fluorobenzothiazol-2-ylamine Synonym
- 2-Amino-6-fluoro-1,3-benzothiazole Synonym
- NSC 266095 Synonym
- 6-Fluorobenzothiazol-2-amine Synonym
- SKA 18 Synonym
- 6-Fluoro-1,3-benzothiazol-2-amine Synonym
- 6-Fluorobenzo[d]thiazol-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.20 g/mol | CAS Common Chemistry |
| 168.196 g/mol | RDKit | |
| 168.189 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=CC=2N=C(SC2C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5FN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=CJLUXPZQUXVJNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183 °C | CAS Common Chemistry |
| Name | 2-Amino-6-fluorobenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 1.84797 | RDKit |
| 1.848 | RDKit | |
| Molar Refractivity | 41.988400000000006 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.01574738 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 168.20 g/mol. Edit any field — others recompute live.
