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N-(2-Fluorophenyl)Thiourea
CAS: 656-32-6 | C7H7FN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
656-32-6
Molecular Formula:
C7H7FN2S
Molecular Mass:
170.21 g/mol
Names and Synonyms:
N-(2-Fluorophenyl)Thiourea
Thiourea, N-(2-fluorophenyl)-
Urea, 1-(o-fluorophenyl)-2-thio-
Thiourea, (2-fluorophenyl)-
N-(2-Fluorophenyl)thiourea
(2-Fluorophenyl)thiourea
1-(2-Fluorophenyl)thiourea
1-(2-Fluorophenyl)-2-thiourea
Identifiers:
SMILES:
N=C(S)Nc1ccccc1F
InChI:
InChI=1S/C7H7FN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)
Key Properties
Boiling Point
139-140 °C @ Press: 760 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 | 170.21 g/mol | CAS Common Chemistry |
| 170.21199999999996 g/mol | RDKit | |
| 170.031397444 g/mol | RDKit | |
| Boiling Point | 139-140 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | FC=1C=CC=CC1NC(=S)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WYVZQQOFMQRNPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(2-Fluorophenyl)thiourea | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.88 Ų | RDKit |
| LogP | 2.1021699999999996 | RDKit |
| Molar Refractivity | 46.735400000000006 | RDKit |
