CAS No.672-42-4,2-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	672-42-4
Name:	2-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE

Formula:	C₅H₄F₃N₃
Molecular Weight:	163.102
Synonyms:	2-(Trifluoromethyl)pyrimidin-4-amine;2-(Trifluoromethyl)-4-pyrimidinamine; 2-Trifluoromethylpyrimidin-4-ylamine;4-Pyrimidinamine, 2-(trifluoromethyl)-;
Density:	1.46 g/cm³
Boiling Point:	155.3 °C at 760 mmHg
Flash Point:	47.7 °C
Risk Codes:	20/21/22
Safety:	36/37-24/25
PSA:	51.80000
LogP:	1.65880

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Specification

The IUPAC name of 2-Trifluoromethyl-4-aminopyrimidine is 2-(trifluoromethyl)pyrimidin-4-amine. With the CAS registry number 672-42-4, it is also named as 4-Pyrimidinamine, 2-(trifluoromethyl)-. In addition, its molecular formula is C₅H₄F₃N₃ and molecular weight is 163.10.

The other characteristics of 2-Trifluoromethyl-4-aminopyrimidine can be summarized as: (1)ACD/LogP: -0.57; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 11.66; (6)ACD/KOC (pH 7.4): 11.68; (7)#H bond acceptors: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 29.02 Å²; (11)Index of Refraction: 1.478; (12)Molar Refractivity: 31.65 cm³; (13)Molar Volume: 111.6 cm³; (14)Polarizability: 12.54×10^-24cm³; (15)Surface Tension: 38.7 dyne/cm; (16)Density: 1.46 g/cm³; (17)Flash Point: 47.7 °C; (18)Enthalpy of Vaporization: 39.2 kJ/mol; (19)Boiling Point: 155.3 °C at 760 mmHg; (20)Vapour Pressure: 3.05 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)c1nc(N)ccn1
(2)InChI: InChI=1/C5H4F3N3/c6-5(7,8)4-10-2-1-3(9)11-4/h1-2H,(H2,9,10,11)
(3)InChIKey: XJHPDOAHPIXTPH-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C5H4F3N3/c6-5(7,8)4-10-2-1-3(9)11-4/h1-2H,(H2,9,10,11)
(5)Std. InChIKey: XJHPDOAHPIXTPH-UHFFFAOYSA-N