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2-Fluorobenzothiazole
CAS: 1123-98-4 | C7H4FNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1123-98-4
Molecular Formula:
C7H4FNS
Molecular Mass:
153.18 g/mol
Names and Synonyms:
2-Fluorobenzothiazole
Benzothiazole, 2-fluoro-
2-Fluorobenzothiazole
2-Fluoro-1,3-benzothiazole
2-Fluorobenzo[d]thiazole
Identifiers:
SMILES:
Fc1nc2ccccc2s1
InChI:
InChI=1S/C7H4FNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
Key Properties
Boiling Point
97-98 °C @ Press: 16 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.18 g/mol | CAS Common Chemistry |
| 153.18099999999995 g/mol | RDKit | |
| 153.004848348 g/mol | RDKit | |
| Boiling Point | 97-98 °C @ Press: 16 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 39.57800000000001 | RDKit |
