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| CAS No.: | 68429-53-8 |
|---|---|
| Name: | 2,4-DIMETHYLPHENYLACETONITRILE |
| Molecular Structure: | |
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| Formula: | C10H11N |
| Molecular Weight: | 145.204 |
| Synonyms: | Acetonitrile,(2,4-xylyl)- (6CI,7CI);2,4-Dimethylbenzeneacetonitrile;2,4-Dimethylbenzylcyanide;2,4-Dimethylphenylacetonitrile;(2,4-Dimethylphenyl)acetonitrile; |
| Density: | 0.979 g/cm3 |
| Boiling Point: | 258.5 °C at 760 mmHg |
| Flash Point: | 120.7 °C |
| Risk Codes: | 20/21/22 |
| Safety: | 23-26-36/37/39 |
| Transport Information: | UN 3276 |
| PSA: | 23.79000 |
| LogP: | 2.36948 |
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Specification
The Benzeneacetonitrile,2,4-dimethyl-, with the CAS registry number 68429-53-8, is also known as 2,4-Dimethylbenzylcyanide. This chemical's molecular formula is C10H11N and formula weight is 145.201. What's more, its IUPAC name is 2-(2,4-dimethylphenyl)acetonitrile.
Physical properties of Benzeneacetonitrile,2,4-dimethyl- are: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.37; (4)ACD/BCF (pH 5.5): 37.2; (5)ACD/KOC (pH 5.5): 463.25; (6)#H bond acceptors: 1; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 23.79 Å2; (10)Index of Refraction: 1.524; (11)Molar Refractivity: 45.36 cm3; (12)Molar Volume: 148.1 cm3; (13)Surface Tension: 37.8 dyne/cm; (14)Density: 0.979 g/cm3; (15)Flash Point: 120.7 °C; (16)Enthalpy of Vaporization: 49.61 kJ/mol; (17)Boiling Point: 258.5 °C at 760 mmHg; (18)Vapour Pressure: 0.0137 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. You should not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). In case of contact with eyes, you need rinse immediately with plenty of water and seek medical advice. When using it, you should wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=C(C=C1)CC#N)C
(2)InChI: InChI=1S/C10H11N/c1-8-3-4-10(5-6-11)9(2)7-8/h3-4,7H,5H2,1-2H3
(3)InChIKey: OOWISQLTVOZJJI-UHFFFAOYSA-N