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CAS No.: | 26028-64-8 |
---|---|
Name: | 5-(3-CHLOROPHENYL)-4-ISOBUTYL-4H-1,2,4-TRIAZOLE-3-THIOL |
Molecular Structure: | |
Formula: | C12H14ClN3S |
Molecular Weight: | 267.782 |
Synonyms: | 4H-1,2,4-Triazole-3-thiol,5-(m-chlorophenyl)-4-isobutyl- (8CI);SALOR-INT L321435-1EA;5-(3-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol; |
Density: | 1.3 g/cm3 |
Boiling Point: | 347.7 °C at 760 mmHg |
Flash Point: | 164.1 °C |
Hazard Symbols: | Xi |
PSA: | 69.51000 |
LogP: | 3.54320 |
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The CAS register number of 3H-1,2,4-Triazole-3-thione,5-(3-chlorophenyl)-2,4-dihydro-4-(2-methylpropyl)- is 26028-64-8. It also can be called as 5-(3-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol and the systematic name about this chemical is 5-(3-chlorophenyl)-4-(2-methylpropyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione. The molecular formula about this chemical is C12H14ClN3S and the molecular weight is 267.78. This chemical is irritant and it may cause inflammation to the skin or other mucous membranes.
Physical properties about 3H-1,2,4-Triazole-3-thione,5-(3-chlorophenyl)-2,4-dihydro-4-(2-methylpropyl)- are: (1)ACD/LogP: 2.58; (2)ACD/LogD (pH 5.5): 2.58; (3)ACD/LogD (pH 7.4): 2.5; (4)ACD/BCF (pH 5.5): 53.75; (5)ACD/BCF (pH 7.4): 44.31; (6)ACD/KOC (pH 5.5): 602.39; (7)ACD/KOC (pH 7.4): 496.59; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 50.93 Å2; (12)Index of Refraction: 1.644; (13)Molar Refractivity: 74.36 cm3; (14)Molar Volume: 205.2 cm3; (15)Polarizability: 29.48x10-24cm3; (16)Surface Tension: 42.5 dyne/cm; (17)Density: 1.3 g/cm3; (18)Flash Point: 164.1 °C; (19)Enthalpy of Vaporization: 59.2 kJ/mol; (20)Boiling Point: 347.7 °C at 760 mmHg; (21)Vapour Pressure: 5.3E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C1N(\C(=N/N1)c2cccc(Cl)c2)CC(C)C
(2)InChI: InChI=1/C12H14ClN3S/c1-8(2)7-16-11(14-15-12(16)17)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3,(H,15,17)
(3)InChIKey: NPNVFRBBSDZLNK-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C12H14ClN3S/c1-8(2)7-16-11(14-15-12(16)17)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3,(H,15,17)
(5)Std. InChIKey: NPNVFRBBSDZLNK-UHFFFAOYSA-N