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CAS No.: | 176530-47-5 |
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Name: | 4-CHLORO-2-(METHYLSULFANYL)THIENO[3,2-D]PYRIMIDINE |
Molecular Structure: | |
Formula: | C7H5ClN2S2 |
Molecular Weight: | 216.71 |
Synonyms: | 4-Chloro-2-(methylthio)thieno[3,2-d]pyrimidine;Chloro(methylthio)thienopyrimidine;4-chlorothieno[3,2-d]pyrimidin-2-yl methyl sulfide; |
Density: | 1.53 g/cm3 |
Melting Point: | 394.5 °C at 760 mmHg |
Boiling Point: | 192.4 °C |
Flash Point: | 192.4ºC |
PSA: | 79.32000 |
LogP: | 3.06660 |
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The 4-Chloro-2-(methylthio)thieno[3,2-d]pyrimidine, with the cas registry number 176530-47-5, is also called Chloro(methylthio)thienopyrimidine. It belongs to the product category of Chiral Chemicals. It is a kind of irritant chemical, and should keep cold. The molecular formula of the chemical is C7H5ClN2S2.
The characteristics of this chemical are as followings: (1)ACD/LogP: 3.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.91; (4)ACD/LogD (pH 7.4): 3.91; (5)ACD/BCF (pH 5.5): 554.49; (6)ACD/BCF (pH 7.4): 554.49; (7)ACD/KOC (pH 5.5): 3203.9; (8)ACD/KOC (pH 7.4): 3203.9; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 79.32 Å2; (13)Index of Refraction: 1.713; (14)Molar Refractivity: 55.51 cm3; (15)Molar Volume: 141.5 cm3; (16)Polarizability: 22×10-24cm3; (17)Surface Tension: 73.2 dyne/cm; (18)Density: 1.53 g/cm3; (19)Flash Point: 192.4 °C; (20)Enthalpy of Vaporization: 61.94 kJ/mol; (21)Boiling Point: 394.5 °C at 760 mmHg; (22)Vapour Pressure: 4.47E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2nc(nc1c2scc1)SC
(2)InChI: InChI=1/C7H5ClN2S2/c1-11-7-9-4-2-3-12-5(4)6(8)10-7/h2-3H,1H3
(3)InChIKey: YKVAWSVTEWXJGJ-UHFFFAOYAL