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175205-46-6

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Basic Information
CAS No.: 175205-46-6
Name: (4-[1,2,3]THIADIAZOL-4-YL-PHENYL)-ACETONITRILE
Molecular Structure:
Molecular Structure of 175205-46-6 ((4-[1,2,3]THIADIAZOL-4-YL-PHENYL)-ACETONITRILE)
Formula: C10H7N3S
Molecular Weight: 201.25
Synonyms: (4-[1,2,3]THIADIAZOL-4-YL-PHENYL)-ACETONITRILE;2-[4-(1,2,3-thiadiazol-4-yl)phenyl]acetonitrile
Density: 1.283 g/cm3
Boiling Point: 391 °C at 760 mmHg
Flash Point: 190.3 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 77.81000
LogP: 2.27118
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Specification

This chemical is called Benzeneacetonitrile, 4-(1,2,3-thiadiazol-4-yl)-, and its systematic name is [4-(1,2,3-thiadiazol-4-yl)phenyl]acetonitrile. With the molecular formula of C10H7N3S, its molecular weight is 201.25. The CAS registry number of this chemical is 175205-46-6.

Other characteristics of the Benzeneacetonitrile, 4-(1,2,3-thiadiazol-4-yl)- can be summarised as followings: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.21; (6)ACD/BCF (pH 7.4): 13.21; (7)ACD/KOC (pH 5.5): 220.79; (8)ACD/KOC (pH 7.4): 220.79; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 77.81 Å2; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 54.87 cm3; (15)Molar Volume: 156.8 cm3; (16)Polarizability: 21.75×10-24cm3; (17)Surface Tension: 60.2 dyne/cm; (18)Density: 1.283 g/cm3; (19)Flash Point: 190.3 °C; (20)Enthalpy of Vaporization: 64.05 kJ/mol; (21)Boiling Point: 391 °C at 760 mmHg; (22)Vapour Pressure: 2.55E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: N#CCc2ccc(c1nnsc1)cc2
2.InChI: InChI=1/C10H7N3S/c11-6-5-8-1-3-9(4-2-8)10-7-14-13-12-10/h1-4,7H,5H2
3.InChIKey:XNSPZXUZFHJCLX-UHFFFAOYAA