CAS No.1546-80-1,4-Hydroxy-2-(trifluoromethyl)pyrimidine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1546-80-1
Name:	4-Hydroxy-2-(trifluoromethyl)pyrimidine
Article Data:	2

Formula:	C₅H₃F₃N₂O
Molecular Weight:	164.087
Synonyms:	4-Pyrimidinol, 2-(trifluoromethyl)- (7CI,8CI);2-(Trifluoromethyl)pyrimidin-4-ol;4-Hydroxy-2-trifluoromethylpyrimidine;NSC53585;2-Trifluoromethyl-4-hydroxypyrimidine;4(1H)-Pyrimidinone,2-(trifluoromethyl)- (9CI);
EINECS:	-0
Density:	1.522 g/cm³
Melting Point:	168-171 °C
Boiling Point:	140.934 °C at 760 mmHg
Flash Point:	39.036 °C
Appearance:	White or cream-colored powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	46.01000
LogP:	1.20100

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Specification

The IUPAC name of 2-Trifluoromethyl-4-hydroxypyrimidine is 2-(trifluoromethyl)-1H-pyrimidin-6-one. With the CAS registry number 1546-80-1, it is also named as 4(3H)-Pyrimidinone,2-(trifluoromethyl)-. The product's categories are APIs & Intermediate; Pyrimidine; Pyrimidine Series. Besides, it is white or cream-colored powder, which should be stored in tightly sealed cintainers in a cool, dry place. And you should ensure that workplaces have good ventilated or exhaust devices. In addition, its molecular formula is C₅H₃F₃N₂O and molecular weight is 164.08.

The other characteristics of 2-Trifluoromethyl-4-hydroxypyrimidine can be summarized as: (1)ACD/LogP: 1.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.379; (4)ACD/LogD (pH 7.4): 0.631; (5)ACD/BCF (pH 5.5): 6.474; (6)ACD/BCF (pH 7.4): 1.157; (7)ACD/KOC (pH 5.5): 129.972; (8)ACD/KOC (pH 7.4): 23.225; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.456; (13)Molar Refractivity: 29.297 cm³; (14)Molar Volume: 107.821 cm³; (15)Surface Tension: 38.05 dyne/cm; (16)Density: 1.522 g/cm³; (17)Flash Point: 39.036 °C; (18)Melting Point: 168-171 °C; (19)Enthalpy of Vaporization: 39.374 kJ/mol; (20)Boiling Point: 140.934 °C at 760 mmHg; (21)Vapour Pressure: 4.797 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Moreover, you should wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: c1cnc(nc1O)C(F)(F)F
(2)InChI: InChI=1/C5H3F3N2O/c6-5(7,8)4-9-2-1-3(11)10-4/h1-2H,(H,9,10,11)
(3)InChIKey: PDCVDVCPQWFGAX-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C5H3F3N2O/c6-5(7,8)4-9-2-1-3(11)10-4/h1-2H,(H,9,10,11)
(5)Std. InChIKey: PDCVDVCPQWFGAX-UHFFFAOYSA-N