2,2-DIMETHYL-2H-CHROMENE-6-CARBONITRILE

The 2H-1-Benzopyran-6-carbonitrile,2,2-dimethyl-, with the CAS registry number 33143-29-2, is also known as 6-Cyano-2,2-dimethyl-2H-1-benzopyran. It belongs to the product category of Miscellaneous Reagents. This chemical's molecular formula is C₁₂H₁₁NO and molecular weight is 185.22. What's more, its systematic name is 2,2-dimethyl-2H-chromene-6-carbonitrile. It should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from strong oxidants. It should be ensured that the workshop is well ventilated. 

Physical properties of 2H-1-Benzopyran-6-carbonitrile,2,2-dimethyl- are: (1)ACD/LogP: 3.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.34; (4)ACD/BCF (pH 5.5): 204.11; (5)ACD/KOC (pH 5.5): 1566.78; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 33.02 Å²; (10)Index of Refraction: 1.578; (11)Molar Refractivity: 54.07 cm³; (12)Molar Volume: 162.8 cm³; (13)Polarizability: 21.43×10^-24cm³; (14)Surface Tension: 46.1 dyne/cm; (15)Density: 1.13 g/cm³; (16)Flash Point: 126.8 °C; (17)Enthalpy of Vaporization: 54.11 kJ/mol; (18)Boiling Point: 301 °C at 760 mmHg; (19)Vapour Pressure: 0.00108 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-(4-cyanophenoxy)-3-methylbut-1-yne at the temperature of 140 °C. This reaction will need reagent N,N-diethylaniline and solvent dimethylformamide. The yield is about 67%.

Uses of 2H-1-Benzopyran-6-carbonitrile,2,2-dimethyl-: it can be used to produce (3S,4S)-6-cyano-2,2-dimethyl-3,4-epoxychroman at the temperature of 0 °C. It will need reagents NaOCl, pyridine N-oxide and solvent CH₂Cl₂ with the reaction time of 6 hours. This reaction will also need catalyst (S,S)-Mn(III) complex. The yield is about 99%.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc2ccc1OC(/C=C\c1c2)(C)C
(2)InChI: InChI=1S/C12H11NO/c1-12(2)6-5-10-7-9(8-13)3-4-11(10)14-12/h3-7H,1-2H3
(3)InChIKey: YDEQIYMIVRCVAH-UHFFFAOYSA-N