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Cas Database |
| Name |
4-Chloro-2-(methylthio)pyrimidine-5-carbonitrile |
EINECS | -0 |
| CAS No. | 33089-15-5 | Density | 1.459 g/cm3 |
| PSA | 74.87000 | LogP | 1.72358 |
| Solubility | N/A | Melting Point |
67-68 °C(Solv: benzene (71-43-2); ligroine (8032-32-4)) |
| Formula | C6H4ClN3S | Boiling Point | 340.747 °C at 760 mmHg |
| Molecular Weight | 185.637 | Flash Point | 159.878 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 9-26-36/37 | Risk Codes | 20/21/22-36/37/38 |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
4-Chloro-2-methylthio-5-cyanopyrimidine;4-Chloro-5-cyano-2-(methylthio)pyrimidine; |
Article Data | 9 |
4-Chloro-2-(methylthio)pyrimidine-5-carbonitrile Specification
The 5-Pyrimidinecarbonitrile,4-chloro-2-(methylthio)-, with the CAS registry number 33089-15-5, is also known as 4-chloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile. In addition, the molecular formula is C6H4ClN3S and the molecular weight is 185.63. What's more, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about 5-Pyrimidinecarbonitrile,4-chloro-2-(methylthio)- are: (1)ACD/LogP: 1.42; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 7; (5)ACD/BCF (pH 7.4): 7; (6)ACD/KOC (pH 5.5): 140; (7)ACD/KOC (pH 7.4): 140; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 74.87 Å2; (11)Index of Refraction: 1.614; (12)Molar Refractivity: 44.384 cm3; (13)Molar Volume: 127.27 cm3; (14)Polarizability: 17.595 ×10-24cm3; (15)Surface Tension: 72.946 dyne/cm; (16)Density: 1.459 g/cm3; (17)Flash Point: 159.878 °C; (18)Enthalpy of Vaporization: 58.433 kJ/mol; (19)Boiling Point: 340.747 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: CSc1ncc(c(n1)Cl)C#N
(2)Std. InChI: InChI=1S/C6H4ClN3S/c1-11-6-9-3-4(2-8)5(7)10-6/h3H,1H3
(3)Std. InChIKey: IGIRTCCCRNZFSQ-UHFFFAOYSA-N
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