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| CAS No.: | 16097-60-2 |
|---|---|
| Name: | 2-AMINO-4-CHLORO-6-TRIFLUOROMETHYL-PYRIMIDINE |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C5H3ClF3N3 |
| Molecular Weight: | 197.547 |
| Synonyms: | Pyrimidine,2-amino-4-chloro-6-(trifluoromethyl)- (8CI);4-Chloro-6-(trifluoromethyl)pyrimidin-2-amine; |
| Density: | 1.598 g/cm3 |
| Melting Point: | 92-93 °C |
| Boiling Point: | 280.733 °C at 760 mmHg |
| Flash Point: | 123.583 °C |
| PSA: | 51.80000 |
| LogP: | 2.31220 |
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Specification
The IUPAC name of 2-Pyrimidinamine,4-chloro-6-(trifluoromethyl)- is 4-chloro-6-(trifluoromethyl)pyrimidin-2-amine. With the CAS registry number 16097-60-2, it is also named as 2-Amino-4-chloro-6-trifluoromethyl-pyrimidine. The product's categories are Building Blocks; Pyrimidine. In addition, its molecular formula is C5H3ClF3N3 and molecular weight is 197.55.
The other characteristics of 2-Pyrimidinamine,4-chloro-6-(trifluoromethyl)- can be summarized as: (1)ACD/LogP: 0.68; (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): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 56; (8)ACD/KOC (pH 7.4): 56; (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)Density: 1.598 g/cm3; (19)Flash Point: 123.583 °C; (20)Enthalpy of Vaporization: 51.949 kJ/mol; (21)Boiling Point: 280.733 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1c(nc(nc1Cl)N)C(F)(F)F
(2)InChI: InChI=1/C5H3ClF3N3/c6-3-1-2(5(7,8)9)11-4(10)12-3/h1H,(H2,10,11,12)
(3)InChIKey: ZLIUVGFJXHOHLN-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C5H3ClF3N3/c6-3-1-2(5(7,8)9)11-4(10)12-3/h1H,(H2,10,11,12)
(5)Std. InChIKey: ZLIUVGFJXHOHLN-UHFFFAOYSA-N