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| CAS No.: | 175277-25-5 |
|---|---|
| Name: | 3-(PYRIMIDIN-2-YLTHIO)PENTANE-2,4-DIONE |
| Molecular Structure: | |
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| Formula: | C9H10N2O2S |
| Molecular Weight: | 210.25 |
| Synonyms: | 3-(pyrimidin-2-ylsulfanyl)pentane-2,4-dione;2,4-pentanedione, 3-(2-pyrimidinylthio)-; |
| Density: | 1.25 g/cm3 |
| Boiling Point: | 314.9 °C at 760 mmHg |
| Flash Point: | 144.3 °C |
| Safety: | 24/25 |
| PSA: | 85.22000 |
| LogP: | 1.11530 |
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Specification
The 2,4-Pentanedione,3-(2-pyrimidinylthio)-, with the CAS registry number 175277-25-5, has the systematic name of 3-(pyrimidin-2-ylsulfanyl)pentane-2,4-dione. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C9H10N2O2S.
The characteristics of 2,4-Pentanedione,3-(2-pyrimidinylthio)- are as followings: (1)ACD/LogP: 2.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.3; (4)ACD/LogD (pH 7.4): 2.21; (5)ACD/BCF (pH 5.5): 32.77; (6)ACD/BCF (pH 7.4): 26.8; (7)ACD/KOC (pH 5.5): 422.68; (8)ACD/KOC (pH 7.4): 345.73; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 85.22 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 53.72 cm3; (15)Molar Volume: 166.9 cm3; (16)Polarizability: 21.29×10-24cm3; (17)Surface Tension: 55.5 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 144.3 °C; (20)Enthalpy of Vaporization: 55.61 kJ/mol; (21)Boiling Point: 314.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000451 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(C(Sc1ncccn1)C(=O)C)C
(2)InChI: InChI=1/C9H10N2O2S/c1-6(12)8(7(2)13)14-9-10-4-3-5-11-9/h3-5,8H,1-2H3
(3)InChIKey: PFADKNBSIBFUDF-UHFFFAOYAW