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Molecule
2-Fluorobenzothiazole
CAS: 1123-98-4 · C7H4FNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1123-98-4
- Molecular Formula
- C7H4FNS
- Molecular Mass
- 153.18 g/mol
Identifiers
CAS Registry Number
1123-98-4
SMILES
Fc1nc2ccccc2s1
InChI Key
QVWCHVAUHZEAAT-UHFFFAOYSA-N
InChI
InChI=1S/C7H4FNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
Names and Synonyms
- 2-Fluorobenzothiazole Synonym
- Benzothiazole, 2-fluoro- Synonym
- 2-Fluorobenzothiazole Synonym
- 2-Fluoro-1,3-benzothiazole Synonym
- 2-Fluorobenzo[d]thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.18 g/mol | CAS Common Chemistry |
| 153.18099999999995 g/mol | RDKit | |
| 153.181 g/mol | RDKit | |
| 153.174 g/mol | chempirical lib | |
| Canonical SMILES | FC1=NC=2C=CC=CC2S1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4FNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=QVWCHVAUHZEAAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluorobenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.4354000000000005 | RDKit |
| 2.4354 | RDKit | |
| Molar Refractivity | 39.57800000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 153.004848348 g/mol | RDKit |
| Boiling Point | 97-98 °C @ 16 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 = 153.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4FNS.
