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| CAS No.: | 656-32-6 |
|---|---|
| Name: | 1-(2-FLUOROPHENYL)-2-THIOUREA |
| Molecular Structure: | |
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| Formula: | C7H7FN2S |
| Molecular Weight: | 170.21 |
| Synonyms: | Thiourea,(2-fluorophenyl)- (9CI);Urea, 1-(o-fluorophenyl)-2-thio- (7CI,8CI);(2-Fluorophenyl)thiourea;1-(2-Fluorophenyl)thiourea; |
| Density: | 1.397 g/cm3 |
| Melting Point: | 143-145 °C |
| Boiling Point: | 257 °C at 760 mmHg |
| Flash Point: | 109.2 °C |
| Hazard Symbols: |
 T
|
| Risk Codes: | 23/25 |
| Safety: | 22-36/37/39 |
| PSA: | 70.14000 |
| LogP: | 2.25450 |
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Specification
The Thiourea,N-(2-fluorophenyl)-, with the CAS registry number 656-32-6, is also known as 1-(2-Fluorophenyl)thiourea. It belongs to the product category of Heterocycles. This chemical's molecular formula is C7H7FN2S and molecular weight is 170.21. What's more, its IUPAC name is (2-Fluorophenyl)thiourea. It should be sealed and stored in a cool and dry place and be protected from oxidizes.
Physical properties of Thiourea,N-(2-fluorophenyl)- are: (1)ACD/LogP: 0.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/LogD (pH 7.4): 0.69; (5)ACD/BCF (pH 5.5): 1.99; (6)ACD/BCF (pH 7.4): 1.99; (7)ACD/KOC (pH 5.5): 56.87; (8)ACD/KOC (pH 7.4): 56.87; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.57 Å2; (13)Index of Refraction: 1.692; (14)Molar Refractivity: 46.68 cm3; (15)Molar Volume: 121.7 cm3; (16)Polarizability: 18.5×10-24 cm3; (17)Surface Tension: 67.3 dyne/cm; (18)Density: 1.397 g/cm3; (19)Flash Point: 109.2 °C; (20)Enthalpy of Vaporization: 49.46 kJ/mol; (21)Boiling Point: 257 °C at 760 mmHg; (22)Vapour Pressure: 0.0149 mmHg at 25 °C.
Preparation: this chemical can be prepared by 1-Benzoyl-3-(2-fluoro-phenyl)-thiourea at the temperature of 100 °C. This reaction will need reagent NaOH. The yield is about 88%.
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Uses of Thiourea,N-(2-fluorophenyl)-: it can be used to produce 4-Fluoro-benzothiazol-2-ylamine at the ambient temperature. It will need reagent Br2 and solvent CHCl3.
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When you are using this chemical, please be cautious about it as the following:
It is toxic by inhalation and if swallowed. When using it, you need wear suitable protective clothing, gloves and eye/face protection and do not breathe dust.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)NC(=S)N)F
(2)InChI: InChI=1S/C7H7FN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)
(3)InChIKey: WYVZQQOFMQRNPF-UHFFFAOYSA-N