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115842-95-0

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Basic Information
CAS No.: 115842-95-0
Name: 4-(4-METHOXYPHENYL)-1,2,3-THIADIAZOL-5-AMINE
Molecular Structure:
Molecular Structure of 115842-95-0 (4-(4-METHOXYPHENYL)-1,2,3-THIADIAZOL-5-AMINE)
Formula: C9H9N3OS
Molecular Weight: 207.25
Synonyms: 4-(4-Methoxyphenyl)-1, 2, 3-thiadiazol-5-amine;
Density: 1.32 g/cm3
Melting Point: 129.7℃
Boiling Point: 376.4 °C at 760 mmHg
Flash Point: 181.4 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
Safety: 26-36/37/39
PSA: 89.27000
LogP: 2.37710
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Specification

The 1, 2, 3-Thiadiazol-5-amine, 4-(4-methoxyphenyl)-, with the CAS registry number of 115842-95-0, is also known as 5-Amino-4-(4-methoxyphenyl)-1, 2, 3-thiadiazole. This chemical's molecular formula is C9H9N3OS and molecular weight is 207.25. What's more, its systematic name is called 4-(4-Methoxyphenyl)-1, 2, 3-thiadiazol-5-amine. In addition, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about 1, 2, 3-Thiadiazol-5-amine, 4-(4-methoxyphenyl)- are: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.07; (4)ACD/LogD (pH 7.4): 1.07; (5)ACD/BCF (pH 5.5): 3.82; (6)ACD/BCF (pH 7.4): 3.82; (7)ACD/KOC (pH 5.5): 90.76; (8)ACD/KOC (pH 7.4): 90.76; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.49 Å2; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 56.32 cm3; (15)Molar Volume: 156.9 cm3; (16)Surface Tension: 58.8 dyne/cm; (17)Density: 1.32 g/cm3; (18)Flash Point: 181.4 °C; (19)Enthalpy of Vaporization: 62.4 kJ/mol; (20)Boiling Point: 376.4 °C at 760 mmHg; (21)Vapour Pressure: 7.26E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: n1nsc(c1c2ccc(OC)cc2)N
(2) InChI: InChI=1/C9H9N3OS/c1-13-7-4-2-6(3-5-7)8-9(10)14-12-11-8/h2-5H,10H2,1H3
(3) InChIKey: OOWWXFVMCYHRCI-UHFFFAOYAI