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82894-99-3

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Basic Information
CAS No.: 82894-99-3
Name: 4-(1,2,3-THIADIAZOL-4-YL)BENZONITRILE
Article Data: 8
Molecular Structure:
Molecular Structure of 82894-99-3 (4-(1,2,3-THIADIAZOL-4-YL)BENZONITRILE)
Formula: C9H5N3S
Molecular Weight: 187.225
Synonyms: 1,2,3-Thiadiazole,benzonitrile deriv.;4-(p-Cyanophenyl)-1,2,3-thiadiazole;
Density: 1.37 g/cm3
Boiling Point: 370.1 °C at 760 mmHg
Flash Point: 177.6 °C
Hazard Symbols: IrritantXi
Risk Codes: 25
Safety: 45-24/25
PSA: 77.81000
LogP: 2.07678
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Specification

The Benzonitrile,4-(1,2,3-thiadiazol-4-yl)-, with the CAS registry number 82894-99-3, is also known as 4-(4-Cyanophenyl)-1,2,3-thiadiazole. This chemical's molecular formula is C9H5N3S and molecular weight is 187.22. What's more, its systematic name is called 4-(1,2,3-Thiadiazol-4-yl)benzonitrile. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Benzonitrile,4-(1,2,3-thiadiazol-4-yl)- are: (1) ACD/LogP: 1.87; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.87; (4) ACD/LogD (pH 7.4): 1.87; (5) ACD/BCF (pH 5.5): 15.41; (6) ACD/BCF (pH 7.4): 15.41; (7) ACD/KOC (pH 5.5): 246.51; (8) ACD/KOC (pH 7.4): 246.51; (9) #H bond acceptors: 3; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 77.81 Å2; (13) Index of Refraction: 1.651; (14) Molar Refractivity: 49.76 cm3; (15) Molar Volume: 136.1 cm3; (16) Surface Tension: 75.3 dyne/cm; (17) Density: 1.37 g/cm3; (18) Flash Point: 177.6 °C; (19) Enthalpy of Vaporization: 61.69 kJ/mol; (20) Boiling Point: 370.1 °C at 760 mmHg; (21) Vapour Pressure: 1.13E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc2ccc(c1nnsc1)cc2
(2) InChI: InChI=1/C9H5N3S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H
(3) InChIKey: LOLQDXFKXGCNFZ-UHFFFAOYAG