3,5-Dimethylphenylacetonitrile supplier

Name
3,5-Dimethylphenylacetonitrile
EINECS 254-292-1
CAS No. 39101-54-7
Article Data8
CAS DataBase
Density 0.98 g/cm³
Solubility
Melting Point 41-44 °C
Formula C₁₀H₁₁N
Boiling Point 254.5 °C at 760 mmHg
Molecular Weight 145.204
Flash Point 117.5 °C
Transport Information
Appearance
Safety 36/37
Risk Codes 20/21/22
Molecular Structure
Hazard Symbols R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.;
Synonyms Acetonitrile,(3,5-xylyl)- (6CI,7CI);3,5-Dimethylbenzylcyanide;
PSA 23.79000
LogP 2.36948

3,5-Dimethylphenylacetonitrile Specification

The 3,5-Dimethylphenylacetonitrile with the CAS number 39101-54-7 is also called Benzeneacetonitrile,3,5-dimethyl-. The IUPAC name is 2-(3,5-dimethylphenyl)acetonitrile. Its EINECS registry number is 254-292-1. The molecular formula is C₁₀H₁₁N. The product category is Aromatic Nitriles. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.37; (4)ACD/LogD (pH 7.4): 2.37; (5)ACD/BCF (pH 5.5): 37.2; (6)ACD/BCF (pH 7.4): 37.2; (7)ACD/KOC (pH 5.5): 463.25; (8)ACD/KOC (pH 7.4): 463.25; (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: 1.524; (14)Molar Refractivity: 45.36 cm³; (15)Molar Volume: 148.1 cm³; (16)Polarizability: 17.98×10^-24cm³; (17)Surface Tension: 37.8 dyne/cm; (18)Enthalpy of Vaporization: 49.2 kJ/mol; (19)Vapour Pressure: 0.0172 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1cc(cc(c1)C)C
(2)InChI: InChI=1/C10H11N/c1-8-5-9(2)7-10(6-8)3-4-11/h5-7H,3H2,1-2H3
(3)InChIKey: LMUKNQSVBFEUKR-UHFFFAOYAF

Product Name

3,5-Dimethylphenylacetonitrile

3,5-Dimethylphenylacetonitrile Specification

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