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| CAS No.: | 190771-22-3 |
|---|---|
| Name: | 3-[(TRIMETHYLSILYL)ETHYNYL]BENZONITRILE |
| Article Data: | 20 |
| Molecular Structure: | |
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| Formula: | C12H13NSi |
| Molecular Weight: | 199.327 |
| Synonyms: | Benzonitrile,3-[(trimethylsilyl)ethynyl]- (9CI);3-Trimethylsilanylethynylbenzonitrile;3-[2-(Trimethylsilyl)ethynyl]benzonitrile;3-(Trimethylsilylethynyl)benzonitrile; |
| Density: | 0.992 g/cm3 |
| Melting Point: | 42-47 °C |
| Boiling Point: | 261.806 °C at 760 mmHg |
| Flash Point: | 112.137 °C |
| Hazard Symbols: |
 T
|
| Risk Codes: | T:; ">  T:; |
| PSA: | 23.79000 |
| LogP: | 2.78718 |
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Specification
The Benzonitrile,3-[2-(trimethylsilyl)ethynyl]-, with the CAS registry number 190771-22-3, is also known as 3-Trimethylsilanylethynylbenzonitrile. This chemical's molecular formula is C12H13NSi and molecular weight is 199.32382. What's more, its systematic name is 3-[(Trimethylsilyl)ethynyl]benzonitrile. When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health at low levels .
Physical properties about Benzonitrile,3-[2-(trimethylsilyl)ethynyl]-: (1)ACD/LogP: 3.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 533; (6)ACD/BCF (pH 7.4): 533; (7)ACD/KOC (pH 5.5): 3114; (8)ACD/KOC (pH 7.4): 3114; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 61.235 cm3; (15)Molar Volume: 201.027 cm3; (16)Surface Tension: 34.996 dyne/cm; (17)Density: 0.992 g/cm3; (18)Flash Point: 112.137 °C; (19)Enthalpy of Vaporization: 49.956 kJ/mol; (20)Boiling Point: 261.806 °C at 760 mmHg; (21)Vapour Pressure: 0.011 mmHg at 25 °C; (22)Melting point: 42-47 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1cccc(C#C[Si](C)(C)C)c1
(2) InChI: InChI=1/C12H13NSi/c1-14(2,3)8-7-11-5-4-6-12(9-11)10-13/h4-6,9H,1-3H3
(3) InChIKey: QEZDMZVLNWSJSA-UHFFFAOYAW