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Molecule
4-Fluoro-2-Isothiocyanato-1-Methylbenzene
CAS: 175205-39-7 · C8H6FNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175205-39-7
- Molecular Formula
- C8H6FNS
- Molecular Mass
- 167.21 g/mol
Identifiers
CAS Registry Number
175205-39-7
SMILES
Cc1ccc(F)cc1N=C=S
InChI Key
QVCYTKXGZLOVFA-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FNS/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3
Names and Synonyms
- 4-Fluoro-2-Isothiocyanato-1-Methylbenzene Synonym
- Benzene, 4-fluoro-2-isothiocyanato-1-methyl- Synonym
- 4-Fluoro-2-isothiocyanato-1-methylbenzene Synonym
- 5-Fluoro-2-methylphenyl isothiocyanate 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(N=C=S)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6FNS/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QVCYTKXGZLOVFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-2-isothiocyanato-1-methylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.8684200000000013 | RDKit |
| 2.8684 | RDKit | |
| Molar Refractivity | 45.823000000000015 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 167.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6FNS.
