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Molecule
1-Fluoro-4-(Isothiocyanatomethyl)Benzene
CAS: 2740-88-7 · C8H6FNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2740-88-7
- Molecular Formula
- C8H6FNS
- Molecular Mass
- 167.21 g/mol
Identifiers
CAS Registry Number
2740-88-7
SMILES
Fc1ccc(CN=C=S)cc1
InChI Key
LPVNPJMEWWUFHD-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FNS/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
Names and Synonyms
- 1-Fluoro-4-(Isothiocyanatomethyl)Benzene Systematic Name
- Benzene, 1-fluoro-4-(isothiocyanatomethyl)- Synonym
- Isothiocyanic acid, p-fluorobenzyl ester Synonym
- 1-Fluoro-4-(isothiocyanatomethyl)benzene Synonym
- p-Fluorobenzyl isothiocyanate Synonym
- 4-Fluorobenzyl isothiocyanate Synonym
- 1-(Isothiocyanatomethyl)-4-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.21 g/mol | CAS Common Chemistry |
| 167.20800000000003 g/mol | RDKit | |
| 167.208 g/mol | RDKit | |
| 167.201 g/mol | chempirical lib | |
| 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 |
| 2.4285 | RDKit | |
| Molar Refractivity | 45.13000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 167.020498412 g/mol | RDKit |
| Boiling Point | 122-124 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 167.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6FNS.
