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CAS No.: | 64267-12-5 |
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Name: | 3-BENZOYL-7-METHOXYCOUMARIN |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C17H12O4 |
Molecular Weight: | 280.28 |
Synonyms: | 3-Benzoyl-7-methoxycoumarin;7-Methoxy-3-benzoylcoumarin;NSC 379520; |
EINECS: | 604-604-1 |
Density: | 1.296g/cm3 |
Melting Point: | 150-153 °C |
Boiling Point: | 481.6 °C at 760 mmHg |
Flash Point: | 216.2 °C |
Appearance: | light yellow to green crystalline powder |
Safety: | 24/25-22 |
PSA: | 56.51000 |
LogP: | 3.03260 |
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The 3-Benzoyl-7-methoxycoumarin with the CAS number 64267-12-5 is also called 2H-1-Benzopyran-2-one,3-benzoyl-7-methoxy-. The systematic name is 3-benzoyl-7-methoxy-2H-chromen-2-one. Its molecular formula is C17H12O4. This chemcial belongs to the following product categories: (1)Aromatics Compounds; (2)Aromatics; (3)Fluorescent Labels & Indicators; (4)Heterocycles. It is light yellow to green crystalline powder.
The properties of the 3-Benzoyl-7-methoxycoumarin are: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 52.6 Å2; (7)Index of Refraction: 1.621; (8)Molar Refractivity: 76.08 cm3; (9)Molar Volume: 216.1 cm3; (10)Polarizability: 30.16×10-24cm3; (11)Surface Tension: 51.7 dyne/cm; (12)Enthalpy of Vaporization: 74.64 kJ/mol; (13)Vapour Pressure: 1.96×10-9 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C\1=C\c2c(OC/1=O)cc(OC)cc2)c3ccccc3
(2)InChI: InChI=1/C17H12O4/c1-20-13-8-7-12-9-14(17(19)21-15(12)10-13)16(18)11-5-3-2-4-6-11/h2-10H,1H3
(3)InChIKey: HYORIVUCOQKMOC-UHFFFAOYAS