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Molecule
2-Fluorophenyl Isothiocyanate
CAS: 38985-64-7 · C7H4FNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38985-64-7
- Molecular Formula
- C7H4FNS
- Molecular Mass
- 153.18 g/mol
Identifiers
CAS Registry Number
38985-64-7
SMILES
Fc1ccccc1N=C=S
InChI Key
OAGDRIUTLPDSMJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4FNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
Names and Synonyms
- 2-Fluorophenyl Isothiocyanate Synonym
- Benzene, 1-fluoro-2-isothiocyanato- Synonym
- 1-Fluoro-2-isothiocyanatobenzene Synonym
- 2-Fluorophenyl isothiocyanate Synonym
- o-Fluorophenyl isothiocyanate Synonym
- NSC 129257 Synonym
- 2-Fluoro-2-isothiocyanatobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.18 g/mol | CAS Common Chemistry |
| 153.18099999999998 g/mol | RDKit | |
| 153.181 g/mol | RDKit | |
| 153.174 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=CC=CC1N=C=S | CAS Common Chemistry |
| InChI | InChI=1S/C7H4FNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=OAGDRIUTLPDSMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-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
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.
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.
