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1,3,4-Thiadiazol-2-amine,5-(phenylmethyl)-

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Name

1,3,4-Thiadiazol-2-amine,5-(phenylmethyl)-

EINECS N/A
CAS No. 16502-08-2 Density 1.3 g/cm3
PSA 80.04000 LogP 2.29230
Solubility N/A Melting Point N/A
Formula C9H9N3S Boiling Point 384.6 ° C at 760 mmHg
Molecular Weight 191.257 Flash Point 186.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 16502-08-2 (5-BENZYL-[1,3,4]THIADIAZOL-2-YLAMINE) Hazard Symbols N/A
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;

Article Data 22

1,3,4-Thiadiazol-2-amine,5-(phenylmethyl)- Specification

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

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