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4-Pyrimidinamine,2-chloro-6-(trifluoromethyl)- (85730-36-5)

Identification
Name:4-Pyrimidinamine,2-chloro-6-(trifluoromethyl)-
Synonyms:4-pyrimidinamine, 2-chloro-6-(trifluoromethyl)-;
CAS:85730-36-5
Molecular Formula: C5H3ClF3N3
Molecular Weight: 197.55
InChI: InChI=1/C5H3ClF3N3/c6-4-11-2(5(7,8)9)1-3(10)12-4/h1H,(H2,10,11,12)
Molecular Structure: (C5H3ClF3N3) 4-pyrimidinamine, 2-chloro-6-(trifluoromethyl)-;
Properties
Melting Point: 191-192 oC
Density:1.598
Refractive index:1.503
Specification:

The 2-Chloro-6-(trifluoromethyl)pyrimidin-4-amine, with CAS registry number 85730-36-5, has the systematic name of 2-chloro-6-(trifluoromethyl)pyrimidin-4-amine. Besides this, it is also called 4-pyrimidinamine, 2-chloro-6-(trifluoromethyl)-. And the chemical formula of this chemical is C5H3ClF3N3.

Physical properties of 2-Chloro-6-(trifluoromethyl)pyrimidin-4-amine: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 46; (8)ACD/KOC (pH 7.4): 46; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 51.8 Å2; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 36.546 cm3; (15)Molar Volume: 123.622 cm3; (16)Polarizability: 14.488×10-24cm3; (17)Surface Tension: 41.877 dyne/cm; (18)Enthalpy of Vaporization: 55.725 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(N)nc(Cl)n1
(2)InChI: InChI=1/C5H3ClF3N3/c6-4-11-2(5(7,8)9)1-3(10)12-4/h1H,(H2,10,11,12)
(3)InChIKey: XPOXHSQGNDLFPT-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C5H3ClF3N3/c6-4-11-2(5(7,8)9)1-3(10)12-4/h1H,(H2,10,11,12)
(5)Std. InChIKey: XPOXHSQGNDLFPT-UHFFFAOYSA-N

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