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CAS No.: | 75279-58-2 |
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Name: | 2,4,5-TRIMETHYLPHENYLACETONITRILE |
Molecular Structure: | |
Formula: | C11H13N |
Molecular Weight: | 159.231 |
Synonyms: | 2,4,5-Trimethylphenylacetonitrile; |
Density: | 0.968g/cm3 |
Melting Point: | 29-31°C |
Boiling Point: | 279.5 °C at 760 mmHg |
Flash Point: | 132.4 °C |
PSA: | 23.79000 |
LogP: | 2.67788 |
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This chemical is called 2-(2,4,5-Trimethylphenyl)acetonitrile, and it's also named as 2,4,5-Trimethylphenylacetonitrile. With the molecular formula of C11H13N, its molecular weight is 159.23. The CAS registry number of this chemical is 75279-58-2.
Other characteristics of the 2-(2,4,5-Trimethylphenyl)acetonitrile can be summarised as followings: (1)ACD/LogP: 2.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.83; (4)ACD/LogD (pH 7.4): 2.83; (5)ACD/BCF (pH 5.5): 83.22; (6)ACD/BCF (pH 7.4): 83.22; (7)ACD/KOC (pH 5.5): 824.32; (8)ACD/KOC (pH 7.4): 824.32; (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: 1.522; (14)Molar Refractivity: 50.19 cm3; (15)Molar Volume: 164.4 cm3; (16)Polarizability: 19.89×10-24cm3; (17)Surface Tension: 36.8 dyne/cm; (18)Density: 0.968 g/cm3; (19)Flash Point: 132.4 °C; (20)Enthalpy of Vaporization: 51.82 kJ/mol; (21)Boiling Point: 279.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00399 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: N#CCc1cc(c(cc1C)C)C
2.InChI: InChI=1/C11H13N/c1-8-6-10(3)11(4-5-12)7-9(8)2/h6-7H,4H2,1-3H3
3.InChIKey: MSZOPWWSWGLPST-UHFFFAOYAQ