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| CAS No.: | 870653-45-5 |
|---|---|
| Name: | 5-(4-PHENOXYBUTOXY)PSORALEN |
| Molecular Structure: | |
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| Formula: | C21H18O5 |
| Molecular Weight: | 350.371 |
| Synonyms: | 5-(4-Phenoxybutoxy)psoralen; |
| EINECS: | 200-258-5 |
| Density: | 1.269 g/cm3 |
| Boiling Point: | 555.8 °C at 760 mmHg |
| Flash Point: | 289.9 °C |
| Solubility: | DMSO: 9 mg/mL |
| Appearance: | white solid |
| Risk Codes: | 42/43 |
| Safety: | 22-36/37-45 |
| PSA: | 61.81000 |
| LogP: | 4.77720 |
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Specification
The CAS register number of 5-(4-Phenoxybutoxy)psoralen is 870653-45-5. It also can be called as 4-(4-Phenoxybutoxy)-7H-furo[3,2-g][1]benzopyran-7-one and the IUPAC name about this chemical is 4-(4-phenoxybutoxy)furo[3,2-g]chromen-7-one. The molecular formula about this chemical is C21H18O5 and molecular weight is 350.36. It belongs to the API intermediates.
Physical properties about 5-(4-Phenoxybutoxy)psoralen are: (1)ACD/LogP: 4.56; (2)ACD/LogD (pH 5.5): 4.56; (3)ACD/LogD (pH 7.4): 4.56; (4)ACD/BCF (pH 5.5): 1730.48; (5)ACD/BCF (pH 7.4): 1730.48; (6)ACD/KOC (pH 5.5): 7235.64; (7)ACD/KOC (pH 7.4): 7235.64; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 57.9Å2; (11)Index of Refraction: 1.618; (12)Molar Refractivity: 96.73 cm3; (13)Molar Volume: 275.9 cm3; (14)Polarizability: 38.34x10-24cm3; (15)Surface Tension: 51.3 dyne/cm; (16)Enthalpy of Vaporization: 83.72 kJ/mol; (17)Boiling Point: 555.8 °C at 760 mmHg; (18)Vapour Pressure: 2.17E-12 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause sensitization by inhalation and skin contact. When you are using it, wear suitable protective clothing and gloves. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, please seek medical advice immediately (show the label whenever possible.)
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1Oc4c(/C=C/1)c(OCCCCOc2ccccc2)c3ccoc3c4
(2)InChI: InChI=1/C21H18O5/c22-20-9-8-16-19(26-20)14-18-17(10-13-24-18)21(16)25-12-5-4-11-23-15-6-2-1-3-7-15/h1-3,6-10,13-14H,4-5,11-12H2
(3)InChIKey: KINMYBBFQRSVLL-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C21H18O5/c22-20-9-8-16-19(26-20)14-18-17(10-13-24-18)21(16)25-12-5-4-11-23-15-6-2-1-3-7-15/h1-3,6-10,13-14H,4-5,11-12H2
(5)Std. InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N