4-(Trifluoromethyl)-2-pyrimidinethiol supplier

Name
4-(Trifluoromethyl)-2-pyrimidinethiol
EINECS 625-180-3
CAS No. 136547-17-6
Article Data1
CAS DataBase
Density 1.545 g/cm³
Solubility
Melting Point 164-166 °C(lit.)
Formula C₅H₃F₃N₂S
Boiling Point 144.691 °C at 760 mmHg
Molecular Weight 180.153
Flash Point 41.308 °C
Transport Information UN 2811 6.1/PG 3
Appearance orange needle-like crystalline solid
Safety 36/37/39-45
Risk Codes 23/24/25
Molecular Structure
Hazard Symbols T
Synonyms 2-Mercapto-4-trifluoromethylpyrimidine;4-(Trifluoromethyl)pyrimidine-2-thiol;4-Trifluoromethyl-2-pyrimidinethione;4-Trifluoromethylpyrimidin-2-thiol;
PSA 64.58000
LogP 1.78410

4-(Trifluoromethyl)-2-pyrimidinethiol Specification

The 4-(Trifluoromethyl)-2-pyrimidinethiol with the cas number 136547-17-6, is also called 4-(Trifluoromethyl)-2(1H)-pyrimidinethione.This chemical belongs to the following product categories:(1)Pyrimidine series; (2)Pyrazines, Pyrimidines & Pyridazines; (3)Heterocyclic Compounds; (4)Pyrazines, Pyrimidines & Pyridazines; (5)Building Blocks; (6)Heterocyclic Building Blocks; (7)Pyrimidines.

The properties of the chemical are: (1)ACD/LogP: 0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.21; (4)ACD/LogD (pH 7.4): -1.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.39; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 47.69 Å²; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 36.61 cm³; (15)Molar Volume: 116.6 cm³; (16)Polarizability: 14.51×10^-24cm³; (17)Surface Tension: 31.5 dyne/cm; (18)Enthalpy of Vaporization: 38.3 kJ/mol; (19)Vapour Pressure: 4.73 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:(1)Toxic by inhalation, in contact with skin and if swallowed.; (2)Wear suitable protective clothing, gloves and eye/face protection; (3)In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible).

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)C\1=C\C=N/C(=S)N/1
(2)InChI: InChI=1/C5H3F3N2S/c6-5(7,8)3-1-2-9-4(11)10-3/h1-2H,(H,9,10,11)

Product Name

4-(Trifluoromethyl)-2-pyrimidinethiol

4-(Trifluoromethyl)-2-pyrimidinethiol Specification

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