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| CAS No.: | 19102-07-9 |
|---|---|
| Name: | 2,3-DIHYDRO-1,4-BENZODIOXINE-6-CARBONITRILE |
| Molecular Structure: | |
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| Formula: | C9H7NO2 |
| Molecular Weight: | 161.16 |
| Synonyms: | 1,4-Benzodioxan-6-carbonitrile(8CI);1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)nitrile; |
| Density: | 1.27 g/cm3 |
| Boiling Point: | 278.1 °C at 760 mmHg |
| Flash Point: | 119.2 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 42.25000 |
| LogP: | 1.32948 |
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Specification
The 1,4-Benzodioxin-6-carbonitrile,2,3-dihydro-, with the CAS registry number 19102-07-9, is also known as 1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)nitrile. It belongs to the product category of Aromatic Nitriles. This chemical's molecular formula is C9H7NO2 and molecular weight is 161.16. What's more, its systematic name is 2,3-Dihydro-1,4-benzodioxine-6-carbonitrile. When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin or other mucous membranes.
Physical properties about 1,4-Benzodioxin-6-carbonitrile,2,3-dihydro-: (1) ACD/LogP: 1.50; (2) # of Rule of 5 Violations: 0; (3) #H bond acceptors: 3; (4) #H bond donors: 0; (5) #Freely Rotating Bonds: 0; (6) Polar Surface Area: 42.25 Å2; (7) Index of Refraction: 1.58; (8) Molar Refractivity: 42.01 cm3; (9) Molar Volume: 126.1 cm3; (10) Polarizability: 16.65×10-24cm3 ; (11) Surface Tension: 53.2 dyne/cm; (12) Density: 1.27 g/cm3; (13) Flash Point: 119.2 °C; (14) Enthalpy of Vaporization: 51.67 kJ/mol ; (15) Boiling Point: 278.1 °C at 760 mmHg; (16) Vapour Pressure: 0.00436 mmHg at 25 °C.
Preparation of 1,4-Benzodioxin-6-carbonitrile,2,3-dihydro-: this chemical is prepared by reaction of 3-Bromo-4-(2-hydroxy-ethoxy)-benzonitrile with reagent Pd(OAc)2, Di-tert-Butyl-[2-(9-phenanthryl)phenyl]phosphine and Cs2CO3.
The reaction occurs with solvent Toluene at temperature of 50°C for 48 hours. The yield is 82%.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1ccc2OCCOc2c1
(2) InChI: InChI=1/C9H7NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4H2
(3) InChIKey: JGSRMKGBXNXODT-UHFFFAOYAP