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76693-35-1

Basic Information
CAS No.: 76693-35-1
Name: 6-BROMO-3-CYANOCOUMARIN
Article Data: 16
Molecular Structure:
Molecular Structure of 76693-35-1 (6-BROMO-3-CYANOCOUMARIN)
Formula: C10H4BrNO2
Molecular Weight: 250.051
Synonyms: 6-Bromo-3-cyanocoumarin;
Density: 1.78 g/cm3
Boiling Point: 403.4 °C at 760 mmHg
Flash Point: 197.8 °C
PSA: 54.00000
LogP: 2.42718
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Specification

The CAS register number of 2H-1-Benzopyran-3-carbonitrile,6-bromo-2-oxo- is 76693-35-1. It also can be called as 6-Bromo-3-cyanocoumarin and the systematic name about this chemical is 6-bromo-2-oxo-2H-chromene-3-carbonitrile. The molecular formula about this chemical is C10H4BrNO2 and the molecular weight is 250.05.

Physical properties about 2H-1-Benzopyran-3-carbonitrile,6-bromo-2-oxo- are: (1)ACD/LogP: 2.59  ; (2)#H bond acceptors: 3; (3)Polar Surface Area: 50.09 Å2; (4)Index of Refraction: 1.671; (5)Molar Refractivity: 52.42 cm3; (6)Molar Volume: 140 cm3; (7)Polarizability: 20.78x10-24cm3; (8)Surface Tension: 68.2 dyne/cm; (9)Density: 1.78 g/cm3; (10)Flash Point: 197.8 °C; (11)Enthalpy of Vaporization: 65.47 kJ/mol; (12)Boiling Point: 403.4 °C at 760 mmHg; (13)Vapour Pressure: 1.02E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc2ccc1OC(=O)C(/C#N)=C\c1c2
(2)InChI: InChI=1/C10H4BrNO2/c11-8-1-2-9-6(4-8)3-7(5-12)10(13)14-9/h1-4H
(3)InChIKey: YZLPNNZWVUIODB-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C10H4BrNO2/c11-8-1-2-9-6(4-8)3-7(5-12)10(13)14-9/h1-4H
(5)Std. InChIKey: YZLPNNZWVUIODB-UHFFFAOYSA-N