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CAS No.: | 16502-08-2 |
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Name: | 5-BENZYL-[1,3,4]THIADIAZOL-2-YLAMINE |
Article Data: | 22 |
Molecular Structure: | |
Formula: | C9H9N3S |
Molecular Weight: | 191.257 |
Synonyms: | 1,3,4-Thiadiazole,2-amino-5-benzyl- (8CI);(5-Benzyl-1,3,4-thiadiazol-2-yl)amine;2-Amino-5-benzyl-1,3,4-thiadiazole;5-Benzyl-1,3,4-thiadiazol-2-amine; |
Density: | 1.3 g/cm3 |
Boiling Point: | 384.6 ° C at 760 mmHg |
Flash Point: | 186.4 °C |
PSA: | 80.04000 |
LogP: | 2.29230 |
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The 1,3,4-Thiadiazol-2-amine,5-(phenylmethyl)-, with the CAS registry number 16502-08-2, is also known as 5-Benzyl-[1,3,4]thiadiazol-2-ylamine. This chemical's molecular formula is C9H9N3S and molecular weight is 191.25. What's more, its systematic name is 5-Benzyl-1,3,4-thiadiazol-2-amine.
Physical properties of 1,3,4-Thiadiazol-2-amine,5-(phenylmethyl)- are: (1)ACD/LogP: 1.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.61; (4)ACD/LogD (pH 7.4): 1.62; (5)ACD/BCF (pH 5.5): 9.91; (6)ACD/BCF (pH 7.4): 9.96; (7)ACD/KOC (pH 5.5): 179.37; (8)ACD/KOC (pH 7.4): 180.42; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 57.26 Å2; (13)Index of Refraction: 1.661; (14)Molar Refractivity: 54.37 cm3; (15)Molar Volume: 147 cm3; (16)Polarizability: 21.55×10-24cm3; (17)Surface Tension: 63.8 dyne/cm; (18)Density: 1.3 g/cm3; (19)Flash Point: 186.4 °C; (20)Enthalpy of Vaporization: 63.33 kJ/mol; (21)Boiling Point: 384.6 °C at 760 mmHg; (22)Vapour Pressure: 4.04E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)CC2=NN=C(S2)N
(2)InChI: InChI=1S/C9H9N3S/c10-9-12-11-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
(3)InChIKey: HKTCSEFOSVTSQV-UHFFFAOYSA-N