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3-Fluorophenyl Isothiocyanate
CAS: 404-72-8 | C7H4FNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
404-72-8
Molecular Formula:
C7H4FNS
Molecular Weight:
153.181 g/mol
Names and Synonyms:
3-Fluorophenyl Isothiocyanate
NSC 78432
m-Fluorophenyl isothiocyanate
3-Fluorophenyl isothiocyanate
1-Fluoro-3-isothiocyanatobenzene
Isothiocyanic acid, m-fluorophenyl ester
Benzene, 1-fluoro-3-isothiocyanato-
Identifiers:
SMILES:
Fc1cccc(N=C=S)c1
InChI:
InChI=1S/C7H4FNS/c8-6-2-1-3-7(4-6)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 | 227 °C | Legacy Database | |
| cas-canonical-smile | FC1=CC=CC(N=C=S)=C1 | Legacy Database | |
| cas-inchi | InChI=1S/C7H4FNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H | Legacy Database | |
| cas-inchi-key | InChIKey=HDBACITVPQEAGG-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 3-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 |
