Back to Search
4-Fluorophenyl Isothiocyanate
CAS: 1544-68-9 | C7H4FNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1544-68-9
Molecular Formula:
C7H4FNS
Molecular Weight:
153.181 g/mol
Names and Synonyms:
4-Fluorophenyl Isothiocyanate
Benzene, 1-fluoro-4-isothiocyanato-
Isothiocyanic acid, p-fluorophenyl ester
1-Fluoro-4-isothiocyanatobenzene
p-Fluorophenyl isothiocyanate
4-Fluorophenyl isothiocyanate
NSC 78433
1-Isothiocyanato-4-fluorobenzene
Identifiers:
SMILES:
Fc1ccc(N=C=S)cc1
InChI:
InChI=1S/C7H4FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.18 g/mol | Legacy Database |
| cas-boiling-point | 222-226 °C @ Press: 740 Torr | Legacy Database | |
| cas-canonical-smile | FC1=CC=C(N=C=S)C=C1 | Legacy Database | |
| cas-inchi | InChI=1S/C7H4FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H | Legacy Database | |
| cas-inchi-key | InChIKey=NFIUJHJMCQQYDL-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 23.5-25.5 °C | Legacy Database | |
| cas-name | 4-Fluorophenyl isothiocyanate | Legacy Database | |
| LogP | 2.5600000000000005 | RDKit | |
| Molecular | Molecular Weight | 153.181 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.004848348 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 12.36 Ų | RDKit |
| Molar | Molar Refractivity | 41.08600000000001 | RDKit |
