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| CAS No.: | 154532-34-0 |
|---|---|
| Name: | BUTTPARK 148\01-24 |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C11H13N |
| Molecular Weight: | 159.231 |
| Synonyms: | 3-tert-Butylbenzonitrile; |
| Density: | 0.95 g/cm3 |
| Melting Point: | 238 °C |
| Boiling Point: | 238.4 °C at 760 mmHg |
| Flash Point: | 97.9 °C |
| PSA: | 23.79000 |
| LogP: | 2.85578 |
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Specification
The CAS registry number of Benzonitrile,3-(1,1-dimethylethyl)- is 154532-34-0. This chemical's molecular formula is C11H13N and molecular weight is 159.23. What's more, its systematic name is called 3-Tert-butylbenzonitrile.
Physical properties about Benzonitrile,3-(1,1-dimethylethyl)- are: (1)ACD/LogP: 3.34; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.34; (4)ACD/LogD (pH 7.4): 3.34; (5)ACD/BCF (pH 5.5): 204.6; (6)ACD/BCF (pH 7.4): 204.6; (7)ACD/KOC (pH 5.5): 1569.45; (8)ACD/KOC (pH 7.4): 1569.45; (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: 1.512; (14)Molar Refractivity: 49.84 cm3; (15)Molar Volume: 166 cm3; (16)Polarizability: 19.75×10-24 cm3; (17)Surface Tension: 36.3 dyne/cm; (18)Density: 0.95 g/cm3; (19)Flash Point: 97.9 °C; (20)Enthalpy of Vaporization: 47.53 kJ/mol; (21)Boiling Point: 238.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0425 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1cccc(c1)C(C)(C)C
(2) InChI: InChI=1/C11H13N/c1-11(2,3)10-6-4-5-9(7-10)8-12/h4-7H,1-3H3
(3) InChIKey: YDWBCSZHGGMJAB-UHFFFAOYAH