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| CAS No.: | 66-97-7 |
|---|---|
| Name: | Psoralen |
| Article Data: | 27 |
| Molecular Structure: | |
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| Formula: | C11H6O3 |
| Molecular Weight: | 186.167 |
| Synonyms: | Furocoumarin(6CI);2-Propenoic acid, 3-(6-hydroxy-5-benzofuranyl)-, d-lactone;6,7-Furanocoumarin;Ficusin;Furo[2',3':7,6]coumarin;Furo[4',5':6,7]coumarin;NSC 404562;Psoralen;Psoralene; |
| EINECS: | 200-639-7 |
| Density: | 1.389 g/cm3 |
| Melting Point: | 160-162 °C |
| Boiling Point: | 362.6 °C at 760 mmHg |
| Flash Point: | 173.1 °C |
| Solubility: | 65.16mg/L(25 oC) |
| Appearance: | Crystalline solid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 22-36/37/38 |
| Safety: | 26 |
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Specification
The IUPAC name of 7H-Furo[3,2-g]benzopyran-7-one is furo[3,2-g]chromen-7-one. With the CAS registry number 66-97-7 and EINECS 200-639-7, it is also named as Ficusin. The product's categories are Coumarins; Intermediates & Fine Chemicals; Pharmaceuticals Crystalline Solid. It is a naturally occurring furocoumarin, found in Psoralea. After photoactivation with UV radiation, it binds DNA via single and double-stranded cross-linking. In addition, this chemical is used as photochemical probe in biological systems
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.67; (4)ACD/LogD (pH 7.4): 1.67; (5)ACD/BCF (pH 5.5): 10.94; (6)ACD/BCF (pH 7.4): 10.94; (7)ACD/KOC (pH 5.5): 192.97; (8)ACD/KOC (pH 7.4): 192.97; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 39.44 Å2; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 49.9 cm3; (15)Molar Volume: 134 cm3; (16)Surface Tension: 55.5 dyne/cm; (17)Enthalpy of Vaporization: 60.86 kJ/mol; (18)Vapour Pressure: 1.91E-05 mmHg at 25°C; (19)Exact Mass: 186.031694; (20)MonoIsotopic Mass: 186.031694; (21)Topological Polar Surface Area: 39.4; (22)Heavy Atom Count: 14; (23)Complexity: 284.
Preparation of 7H-Furo[3,2-g]benzopyran-7-one: It can be obtained by 5,6-dihydro-furo[3,2-g]chromen-7-one. This reaction needs catalytic agent 10percent Pd/C and solvent diphenyl ether by heating. The reaction time is 8 hours. The yield is 39%.
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Uses of 7H-Furo[3,2-g]benzopyran-7-one: It can react with 1-methyl-4-vinyl-benzene to get 1-p-tolyl-1,2,2a,9b-tetrahydro-4,6-dioxa-cyclobuta[a]cyclopenta[g]naphthalen-3-one. This reaction needs solvent benzene by irradiation. The yield is 34%.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C/3Oc2cc1occc1cc2\C=C\3
2. InChI:InChI=1/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
3. InChIKey:ZCCUUQDIBDJBTK-UHFFFAOYAE