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CAS No.: | 16822-86-9 |
---|---|
Name: | 5-FLUORO-2-METHYLPHENYLTHIOUREA |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H9FN2S |
Molecular Weight: | 184.237 |
Synonyms: | N-(5-Fluoro-2-methylphenyl)thiourea; |
Density: | 1.334 g/cm3 |
Melting Point: | 120 °C |
Boiling Point: | 268.4 °C at 760 mmHg |
Flash Point: | 116.1 °C |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
Transport Information: | UN 2811 |
PSA: | 70.14000 |
LogP: | 2.56290 |
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The (5-Fluoro-2-methyl-phenyl)thiourea, with the CAS registry number of 16822-86-9, is also known as N-(5-Fluoro-2-methylphenyl)thiourea. This chemical's molecular formula is C8H9FN2S and molecular weight is 184.23. What's more, its systematic name is 1-(5-Fluoro-2-methylphenyl)thiourea.
Physical properties about (5-Fluoro-2-methyl-phenyl)thiourea are: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.68; (5)ACD/BCF (pH 5.5): 11.08; (6)ACD/BCF (pH 7.4): 11.08; (7)ACD/KOC (pH 5.5): 194.61; (8)ACD/KOC (pH 7.4): 194.61; (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: 1.669; (14)Molar Refractivity: 51.5 cm3; (15)Molar Volume: 138 cm3; (16)Polarizability: 20.41×10-24 cm3; (17)Surface Tension: 61.4 dyne/cm; (18)Density: 1.334 g/cm3; (19)Flash Point: 116.1 °C; (20)Enthalpy of Vaporization: 50.64 kJ/mol; (21)Boiling Point: 268.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00772 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C(Nc1cc(F)ccc1C)N
(2) InChI: InChI=1/C8H9FN2S/c1-5-2-3-6(9)4-7(5)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
(3) InChIKey: NZTMKTPFNGHTJG-UHFFFAOYAD