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CAS No.: | 18527-31-6 |
---|---|
Name: | 5-(4-CHLOROPHENYLTHIOMETHYL)TETRAZOLE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H7ClN4S |
Molecular Weight: | 226.689 |
Synonyms: | 1H-Tetrazole,5-[[(4-chlorophenyl)thio]methyl]- (9CI);1H-Tetrazole,5-[[(p-chlorophenyl)thio]methyl]- (8CI); |
Density: | 1.5 g/cm3 |
Melting Point: | 159-160 °C |
Boiling Point: | 412 °C at 760 mmHg |
Flash Point: | 203 °C |
Hazard Symbols: | Xi |
PSA: | 79.76000 |
LogP: | 2.14540 |
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This chemical is called 2H-Tetrazole, 5-[[(4-chlorophenyl)thio]methyl]-, and its CAS registry number is 18527-31-6. With the molecular formula of C8H7ClN4S, its molecular weight is 226.69.
Other characteristics of the c2H-Tetrazole, 5-[[(4-chlorophenyl)thio]methyl]- can be summarised as followings: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.91; (4)ACD/LogD (pH 7.4): 0.07; (5)ACD/BCF (pH 5.5): 1.55; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.8; (8)ACD/KOC (pH 7.4): 3.31; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 68.9 Å2; (13)Index of Refraction: 1.671; (14)Molar Refractivity: 56.25 cm3; (15)Molar Volume: 150.3 cm3; (16)Polarizability: 22.3×10-24cm3; (17)Surface Tension: 83.8 dyne/cm; (18)Density: 1.5 g/cm3; (19)Flash Point: 203 °C; (20)Enthalpy of Vaporization: 66.46 kJ/mol; (21)Boiling Point: 412 °C at 760 mmHg; (22)Vapour Pressure: 5.34E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Clc2ccc(SCc1nnnn1)cc2
2.InChI: InChI=1/C8H7ClN4S/c9-6-1-3-7(4-2-6)14-5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
3.InChIKey: CHUZWYSHNLSTHB-UHFFFAOYAT