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| CAS No.: | 844-25-7 |
|---|---|
| Name: | 1-CYANO-2-BENZOYL-1,2-DIHYDROISOQUINOLINE |
| Article Data: | 29 |
| Molecular Structure: | |
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| Formula: | C17H12N2O |
| Molecular Weight: | 260.295 |
| Synonyms: | 1-Cyano-2-benzoyl-1,2-dihydroisoquinoline; |
| Density: | 1.27 g/cm3 |
| Boiling Point: | 515.9 °C at 760 mmHg |
| Flash Point: | 265.8 °C |
| PSA: | 44.10000 |
| LogP: | 3.31588 |
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- Total:38 Page 1 of 1 1
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Specification
The 1-Isoquinolinecarbonitrile,2-benzoyl-1,2-dihydro-, with the CAS registry number 844-25-7, is also known as 1-Cyano-2-benzoyl-1,2-dihydroisoquinoline. This chemical's molecular formula is C17H12N2O and molecular weight is 260.29. What's more, its systematic name is called 2-Benzoyl-1,2-dihydroisoquinoline-1-carbonitrile.
Physical properties about this chemical are: (1)ACD/LogP: 2.50; (2)#of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 44.1 Å2; (7)Index of Refraction: 1.671; (8)Molar Refractivity: 76.39 cm3; (9)Molar Volume: 204.2 cm3; (10)Polarizability: 30.28×10-24 cm3; (11)Surface Tension: 61.9 dyne/cm; (12)Density: 1.27 g/cm3; (13)Flash Point: 265.8 °C; (14)Enthalpy of Vaporization: 78.78 kJ/mol; (15)Boiling Point: 515.9 °C at 760 mmHg; (16)Vapour Pressure: 9.46E-11 mmHg at 25 °C.
Preparation of 1-Isoquinolinecarbonitrile,2-benzoyl-1,2-dihydro-: this chemical can be prepared by Isoquinoline; Benzoyl chloride and Diethylaluminum cyanide.
This reaction needs solvents CH2Cl2, Toluene. The reaction time is 2 hours. The yield is 85 %.
Uses of 1-Isoquinolinecarbonitrile,2-benzoyl-1,2-dihydro-: it is used to produce other chemicals. For example, it is used to produce Benzoyloxy-isoquinolin-1-yl-phenyl-methane.
The reaction needs solvent Dimethylformamide and reagent NaH react for 2 hours.
You can still convert the following datas into molecular structure:
(1) SMILES: N#CC2c3ccccc3\C=C/N2C(=O)c1ccccc1
(2) InChI: InChI=1/C17H12N2O/c18-12-16-15-9-5-4-6-13(15)10-11-19(16)17(20)14-7-2-1-3-8-14/h1-11,16H
(3) InChIKey: HIRCCKPODGFADB-UHFFFAOYAA