4-Isoxazolecarbonitrile,3,5-dimethyl- supplier

Name
3,5-DIMETHYL-4-ISOXAZOLECARBONITRILE
EINECS
CAS No. 31301-46-9
Article Data3
CAS DataBase
Density 1.13 g/cm³
Solubility
Melting Point 46 °C
Formula C₆H₆N₂O
Boiling Point 248.7 °C at 760 mmHg
Molecular Weight 122.126
Flash Point 104.2 °C
Transport Information
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
Synonyms 4-Cyano-3,5-dimethylisoxazole;3,5-dimethylisoxazole-4-carbonitrile;
PSA 49.82000
LogP 1.16308

4-Isoxazolecarbonitrile,3,5-dimethyl- Specification

The 4-Isoxazolecarbonitrile,3,5-dimethyl-, with the CAS registry number 31301-46-9, has the systematic name of 3,5-dimethylisoxazole-4-carbonitrile. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₆H₆N₂O.

The characteristics of 4-Isoxazolecarbonitrile,3,5-dimethyl- are as followings: (1)ACD/LogP: 0.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.44; (4)ACD/LogD (pH 7.4): 0.44; (5)ACD/BCF (pH 5.5): 1.26; (6)ACD/BCF (pH 7.4): 1.26; (7)ACD/KOC (pH 5.5): 41.18; (8)ACD/KOC (pH 7.4): 41.18; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 49.82 Å²; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 30.84 cm³; (15)Molar Volume: 107.1 cm³; (16)Polarizability: 12.22×10^-24cm³; (17)Surface Tension: 46.8 dyne/cm; (18)Density: 1.13 g/cm³; (19)Flash Point: 104.2 °C; (20)Enthalpy of Vaporization: 48.59 kJ/mol; (21)Boiling Point: 248.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0239 mmHg at 25°C.

Uses of 4-Isoxazolecarbonitrile,3,5-dimethyl-: It can react with 3-methylmagnesium iodide to produce 1-(3,5-dimethyl-isoxazol-4-yl)-ethanone. This reaction will need menstruum diethyl ether. The reaction time is 4 hours with temperature of 35°C, and the yield is about 75%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1c(onc1C)C
(2)InChI: InChI=1/C6H6N2O/c1-4-6(3-7)5(2)9-8-4/h1-2H3
(3)InChIKey: NBLIVFMKDQOTHN-UHFFFAOYAW

Product Name

3,5-DIMETHYL-4-ISOXAZOLECARBONITRILE

4-Isoxazolecarbonitrile,3,5-dimethyl- Specification

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