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CAS No.: | 33097-11-9 |
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Name: | 4,6-DICHLORO-2-METHYLSULFANYL-PYRIMIDINE-5-CARBALDEHYDE |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C6H4Cl2N2OS |
Molecular Weight: | 223.083 |
Synonyms: | 2-(Methylthio)-4,6-dichloropyrimidine-5-carboxaldehyde;4,6-Dichloro-2-(methylthio)-5-pyrimidinecarboxaldehyde;4,6-Dichloro-2-methylsulfanylpyrimidine-5-carboxaldehyde; |
Density: | 1.57 g/cm3 |
Melting Point: | 82-84°C |
Boiling Point: | 327.7 °C at 760 mmHg |
Flash Point: | 152 °C |
Appearance: | Pale Yellow Solid |
Hazard Symbols: | Xn |
Risk Codes: | 22-43 |
Safety: | 36/37 |
PSA: | 68.15000 |
LogP: | 2.31780 |
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The 4,6-Dichloro-2-methylsulfanylpyrimidine-5-carbaldehyde with the CAS number 33097-11-9 is also called 5-Pyrimidinecarboxaldehyde,4,6-dichloro-2-(methylthio)-. Its molecular formula is C6H4Cl2N2OS. This chemical belongs to the following product categories: (1)Nucleotides and Nucleosides; (2)Bases & Related Reagents; (3)Nucleotides.
The properties of the chemical are: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.78; (4)ACD/LogD (pH 7.4): 2.78; (5)ACD/BCF (pH 5.5): 76.37; (6)ACD/BCF (pH 7.4): 76.37; (7)ACD/KOC (pH 5.5): 775.19; (8)ACD/KOC (pH 7.4): 775.19; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 68.15Å2; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 49.61 cm3; (15)Molar Volume: 141.8 cm3; (16)Polarizability: 19.66×10-24cm3; (17)Surface Tension: 68.8 dyne/cm; (18)Enthalpy of Vaporization: 57 kJ/mol; (19)Vapour Pressure: 0.000199 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1nc(SC)nc(Cl)c1C=O
(2)InChI: InChI=1/C6H4Cl2N2OS/c1-12-6-9-4(7)3(2-11)5(8)10-6/h2H,1H3
(3)InChIKey: MRHGOAKYYORQGQ-UHFFFAOYAQ