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5-(4-Phenoxybutoxy)psoralen

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Name

5-(4-Phenoxybutoxy)psoralen

EINECS 200-258-5
CAS No. 870653-45-5 Density 1.269 g/cm3
PSA 61.81000 LogP 4.77720
Solubility DMSO: 9 mg/mL Melting Point N/A
Formula C21H18O5 Boiling Point 555.8 °C at 760 mmHg
Molecular Weight 350.371 Flash Point 289.9 °C
Transport Information N/A Appearance white solid
Safety 22-36/37-45 Risk Codes 42/43
Molecular Structure Molecular Structure of 870653-45-5 (5-(4-PHENOXYBUTOXY)PSORALEN) Hazard Symbols N/A
Synonyms

5-(4-Phenoxybutoxy)psoralen;

Article Data 2

5-(4-Phenoxybutoxy)psoralen 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

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