2H-1-Benzopyran-3-carbonitrile,4,6-dimethyl-2-oxo- supplier

Name
3-CYANO-4,6-DIMETHYLCOUMARIN
EINECS
CAS No. 56394-28-6
Article Data7
CAS DataBase
Density 1.25 g/cm³
Solubility
Melting Point 202-207 °C(lit.)
Formula C₁₂H₉NO₂
Boiling Point 364 °C at 760 mmHg
Molecular Weight 199.21
Flash Point 174.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Cyano-4,6-Dimethylcoumarin;
PSA 54.00000
LogP 2.28148

2H-1-Benzopyran-3-carbonitrile,4,6-dimethyl-2-oxo- Specification

The 2H-1-Benzopyran-3-carbonitrile,4,6-dimethyl-2-oxo-, with the CAS registry number 56394-28-6, is also known as 3-Cyano-4,6-Dimethylcoumarin. It belongs to the product categories of Coumarins; Coumarin; API intermediates. This chemical's molecular formula is C₁₂H₉NO₂ and molecular weight is 199.21. What's more, its systematic name is 4,6-dimethyl-2-oxo-2H-chromene-3-carbonitrile.

Physical properties of 2H-1-Benzopyran-3-carbonitrile,4,6-dimethyl-2-oxo- are: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.57; (4)ACD/LogD (pH 7.4): 2.57; (5)ACD/BCF (pH 5.5): 53.28; (6)ACD/BCF (pH 7.4): 53.28; (7)ACD/KOC (pH 5.5): 599.07; (8)ACD/KOC (pH 7.4): 599.07; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 50.09 Å²; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 53.72 cm³; (15)Molar Volume: 159.2 cm³; (16)Polarizability: 21.29×10^-24cm³; (17)Surface Tension: 51.2 dyne/cm; (18)Density: 1.25 g/cm³; (19)Flash Point: 174.7 °C; (20)Enthalpy of Vaporization: 61.01 kJ/mol; (21)Boiling Point: 364 °C at 760 mmHg; (22)Vapour Pressure: 1.74E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc2OC(=O)C(/C#N)=C(/C)c2c1
(2)Std. InChI: InChI=1S/C12H9NO2/c1-7-3-4-11-9(5-7)8(2)10(6-13)12(14)15-11/h3-5H,1-2H3
(3)Std. InChIKey: UXGFULJYXBXUDP-UHFFFAOYSA-N

Product Name

3-CYANO-4,6-DIMETHYLCOUMARIN

2H-1-Benzopyran-3-carbonitrile,4,6-dimethyl-2-oxo- Specification

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