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CAS No.: | 49844-93-1 |
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Name: | 2-CHLORO-4-METHYLSULFANYL-PYRIMIDINE |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C5H5ClN2S |
Molecular Weight: | 160.627 |
Synonyms: | 2-Chloro-4-(methylthio)pyrimidine;2-Chloro-4-(methylthio)pyrimidine;2-Chloro-4-methylsulfanylpyrimidine;2-Chloro-4-methylthiopyrimidine; |
Density: | 1.37 g/cm3 |
Boiling Point: | 308.3 °C at 760 mmHg |
Flash Point: | 140.3 °C |
PSA: | 51.08000 |
LogP: | 1.85190 |
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The Pyrimidine,2-chloro-4-(methylthio)-, with the CAS registry number 49844-93-1, has the systematic name of 2-chloro-4-(methylsulfanyl)pyrimidine. It belongs to the product categories of Building Blocks and Pyrimidine. And the molecular formula of the chemical is C5H5ClN2S.
The characteristics of Pyrimidine,2-chloro-4-(methylthio)- are as followings: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 1.71; (5)ACD/BCF (pH 5.5): 11.66; (6)ACD/BCF (pH 7.4): 11.66; (7)ACD/KOC (pH 5.5): 201.88; (8)ACD/KOC (pH 7.4): 201.88; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 51.08 Å2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 39.81 cm3; (15)Molar Volume: 117.2 cm3; (16)Polarizability: 15.78×10-24cm3; (17)Surface Tension: 58.5 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 140.3 °C; (20)Enthalpy of Vaporization: 52.71 kJ/mol; (21)Boiling Point: 308.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00125 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1nc(SC)ccn1
(2)InChI: InChI=1/C5H5ClN2S/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3
(3)InChIKey: VAATWVRXPRDPPM-UHFFFAOYAP