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CAS No.: | 596114-50-0 |
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Name: | Pyrimidine, 2-chloro-5-(1-methylethyl)- (9CI) |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C7H9ClN2 |
Molecular Weight: | 156.61 |
Synonyms: | 2-Chloro-5-isopropylpyrimidine; |
Density: | 1.135 g/cm3 |
Boiling Point: | 247.7 °C at 760 mmHg |
Flash Point: | 127.6 °C |
PSA: | 25.78000 |
LogP: | 2.25340 |
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The Pyrimidine, 2-chloro-5-(1-methylethyl)-, with the CAS registry number 596114-50-0, belongs to the product category of Pyrimidine. This chemical's molecular formula is C7H9ClN2 and molecular weight is 156.61. What's more, its systematic name is 2-Chloro-5-(1-methylethyl)pyrimidine.
Physical properties about Pyrimidine, 2-chloro-5-(1-methylethyl)- are: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.7; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 11.51; (6)ACD/BCF (pH 7.4): 11.51; (7)ACD/KOC (pH 5.5): 200.06; (8)ACD/KOC (pH 7.4): 200.06; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 25.78 Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 41.51 cm3; (15)Molar Volume: 137.9 cm3; (16)Polarizability: 16.45×10-24 cm3; (17)Surface Tension: 39.8 dyne/cm; (18)Density: 1.135 g/cm3; (19)Flash Point: 127.6 °C; (20)Enthalpy of Vaporization: 46.52 kJ/mol; (21)Boiling Point: 247.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0398 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)c1cnc(Cl)nc1
(2) InChI: InChI=1/C7H9ClN2/c1-5(2)6-3-9-7(8)10-4-6/h3-5H,1-2H3
(3) InChIKey: QFLAUXDLHKYUIA-UHFFFAOYAL