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

Name
5-BENZYL-[1,3,4]THIADIAZOL-2-YLAMINE
EINECS
CAS No. 16502-08-2
Article Data22
CAS DataBase
Density 1.3 g/cm³
Solubility
Melting Point
Formula C₉H₉N₃S
Boiling Point 384.6 ° C at 760 mmHg
Molecular Weight 191.257
Flash Point 186.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 80.04000
LogP 2.29230

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

Product Name

5-BENZYL-[1,3,4]THIADIAZOL-2-YLAMINE

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

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