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Molecule
3-Fluorophenyl Isothiocyanate
CAS: 404-72-8 · C7H4FNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 404-72-8
- Molecular Formula
- C7H4FNS
- Molecular Mass
- 153.18 g/mol
Identifiers
CAS Registry Number
404-72-8
SMILES
Fc1cccc(N=C=S)c1
InChI Key
HDBACITVPQEAGG-UHFFFAOYSA-N
InChI
InChI=1S/C7H4FNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
Names and Synonyms
- 3-Fluorophenyl Isothiocyanate Systematic Name
- Benzene, 1-fluoro-3-isothiocyanato- Synonym
- Isothiocyanic acid, m-fluorophenyl ester Synonym
- 1-Fluoro-3-isothiocyanatobenzene Synonym
- 3-Fluorophenyl isothiocyanate Synonym
- m-Fluorophenyl isothiocyanate Synonym
- NSC 78432 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 | |
| Boiling Point | 227 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(N=C=S)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4FNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=HDBACITVPQEAGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
