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Name |
4H-1-Benzopyran-3-carbonitrile,6-bromo-4-oxo- |
EINECS | N/A |
CAS No. | 52817-13-7 | Density | 1.78 g/cm3 |
PSA | 54.00000 | LogP | 2.42718 |
Solubility | N/A | Melting Point |
119 °C |
Formula | C10H4BrNO2 | Boiling Point | 341.4 °C at 760 mmHg |
Molecular Weight | 250.051 | Flash Point | 160.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
6-Bromo-3-cyanochromone; |
Article Data | 3 |
The 4H-1-Benzopyran-3-carbonitrile,6-bromo-4-oxo-, with CAS registry number 52817-13-7, is also named as 6-Brom-4-oxo-4H-chromen-3-carbonitril. Its molecular formula is C10H4BrNO2 and its molecular weight is 250.04826. It belongs to the following product category Chromones. Moreover, the IUPAC name of this chemical is 6-bromo-4-oxochromene-3-carbonitrile.
Physical properties of 4H-1-Benzopyran-3-carbonitrile,6-bromo-4-oxo- are: (1)ACD/LogP: 2.07; (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: 50.09 Å2; (7)Index of Refraction: 1.671; (8)Molar Refractivity: 52.42 cm3; (9)Molar Volume: 140 cm3; (10)Polarizability: 20.78×10-24cm3; (11)Surface Tension: 68.2 dyne/cm; (12)Density: 1.78 g/cm3; (13)Flash Point: 160.3 °C; (14)Enthalpy of Vaporization: 58.51 kJ/mol; (15)Boiling Point: 341.4 °C at 760 mmHg; (16)Vapour Pressure: 8.05E-05 mmHg at 25°C.
Uses of the 4H-1-Benzopyran-3-carbonitrile,6-bromo-4-oxo-: It can be used to produce 2-bromo-6H-5,13-dioxa-14-aza-benzo[a]naphthacen-8-one. This reaction will need reagent piperidine and solvent ethanol. The reaction time is 4 hours and its yield is about 68 %.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc2ccc1O/C=C(/C#N)C(=O)c1c2
(2)InChI: InChI=1/C10H4BrNO2/c11-7-1-2-9-8(3-7)10(13)6(4-12)5-14-9/h1-3,5H
(3)InChIKey: MGVVCEKLWMZFLS-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C10H4BrNO2/c11-7-1-2-9-8(3-7)10(13)6(4-12)5-14-9/h1-3,5H
(5)Std. InChIKey: MGVVCEKLWMZFLS-UHFFFAOYSA-N