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1-Fluoro-4-(Isothiocyanatomethyl)Benzene
CAS: 2740-88-7 | C8H6FNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2740-88-7
Molecular Formula:
C8H6FNS
Molecular Mass:
167.21 g/mol
Names and Synonyms:
1-Fluoro-4-(Isothiocyanatomethyl)Benzene
Benzene, 1-fluoro-4-(isothiocyanatomethyl)-
Isothiocyanic acid, p-fluorobenzyl ester
1-Fluoro-4-(isothiocyanatomethyl)benzene
p-Fluorobenzyl isothiocyanate
4-Fluorobenzyl isothiocyanate
1-(Isothiocyanatomethyl)-4-fluorobenzene
Identifiers:
SMILES:
Fc1ccc(CN=C=S)cc1
InChI:
InChI=1S/C8H6FNS/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
Key Properties
Boiling Point
122-124 °C @ Press: 8 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 | 167.21 g/mol | CAS Common Chemistry |
| 167.20800000000003 g/mol | RDKit | |
| 167.020498412 g/mol | RDKit | |
| Boiling Point | 122-124 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(C=C1)CN=C=S | CAS Common Chemistry |
| InChI | InChI=1S/C8H6FNS/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LPVNPJMEWWUFHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Fluoro-4-(isothiocyanatomethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 2.4285000000000005 | RDKit |
| Molar Refractivity | 45.13000000000002 | RDKit |
