1-(3-FLUOROPHENYL)-2-THIOUREA

The Thiourea,N-(3-fluorophenyl)-, with the CAS registry number 458-05-9, is also known as N-(3-Fluorophenyl)thiourea. It belongs to the product categories of Sulphur Derivatives; Organic Building Blocks; Sulfur Compounds; Thioureas. This chemical's molecular formula is C₇H₇FN₂S and molecular weight is 170.21. What's more, its IUPAC name is (3-fluorophenyl)thiourea. It should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from oxides.

Physical properties of Thiourea,N-(3-fluorophenyl)- are: (1)ACD/LogP: 1.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/BCF (pH 5.5): 4.95; (5)ACD/KOC (pH 5.5): 109.37; (6)ACD/KOC (pH 7.4): 109.36; (7)#H bond acceptors: 2; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 38.57 Å²; (11)Index of Refraction: 1.692; (12)Molar Refractivity: 46.68 cm³; (13)Molar Volume: 121.7 cm³; (14)Polarizability: 18.5×10^-24cm³; (15)Surface Tension: 67.3 dyne/cm; (16)Density: 1.397 g/cm³; (17)Flash Point: 110.6 °C; (18)Enthalpy of Vaporization: 49.69 kJ/mol; (19)Boiling Point: 259.3 °C at 760 mmHg; (20)Vapour Pressure: 0.0131 mmHg at 25°C.

Preparation of Thiourea,N-(3-fluorophenyl)-: this chemical can be prepared by 1-benzoyl-3-(3-fluoro-phenyl)-thiourea at the temperature of 100 °C. This reaction will need reagent aq. NaOH. The yield is about 60%.

Uses of Thiourea,N-(3-fluorophenyl)-: it can be used to produce N-(3-fluorophenyl)-S-methylisothiourea by heating. It will need reagent methanol. The yield is about 80%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. It is toxic if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC(=C1)F)NC(=S)N
(2)InChI: InChI=1S/C7H7FN2S/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)
(3)InChIKey: YKOBLHQALWQKTC-UHFFFAOYSA-N