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Molecule
4-Fluorophenyl Isothiocyanate
CAS: 1544-68-9 · C7H4FNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1544-68-9
- Molecular Formula
- C7H4FNS
- Molecular Mass
- 153.18 g/mol
Identifiers
CAS Registry Number
1544-68-9
SMILES
Fc1ccc(N=C=S)cc1
InChI Key
NFIUJHJMCQQYDL-UHFFFAOYSA-N
InChI
InChI=1S/C7H4FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
Names and Synonyms
- 4-Fluorophenyl Isothiocyanate Synonym
- Benzene, 1-fluoro-4-isothiocyanato- Synonym
- Isothiocyanic acid, p-fluorophenyl ester Synonym
- 1-Fluoro-4-isothiocyanatobenzene Synonym
- p-Fluorophenyl isothiocyanate Synonym
- 4-Fluorophenyl isothiocyanate Synonym
- NSC 78433 Synonym
- 1-Isothiocyanato-4-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.18 g/mol | CAS Common Chemistry |
| 153.181 g/mol | RDKit | |
| 153.174 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(N=C=S)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=NFIUJHJMCQQYDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 23.5-25.5 °C | CAS Common Chemistry |
| Name | 4-Fluorophenyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 2.5600000000000005 | RDKit |
| 2.56 | RDKit | |
| Molar Refractivity | 41.08600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 153.004848348 g/mol | RDKit |
| Boiling Point | 222-226 °C @ 740 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.
