Bergapten

IARC Cancer Review: Group 2A IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 242.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 40 ,1986,p. 327.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 40 ,1986,p. 327.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) .

The CAS register number of 5-Methoxy psoralen is 484-20-8. It also can be called as Bergapten and the IUPAC name about this chemical is 4-methoxyfuro[3,2-g]chromen-7-one. The molecular formula about this chemical is C₁₂H₈O₄ and the molecular weight is 216.19. It belongs to the following product categories, such as Coumarins; Intermediates & Fine Chemicals; Pharmaceuticals and so on.

Physical properties about 5-Methoxy psoralen are: (1)ACD/LogP: 2.00; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 19.5; (5)ACD/BCF (pH 7.4): 19.5; (6)ACD/KOC (pH 5.5): 291.74; (7)ACD/KOC (pH 7.4): 291.74; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 48.67Ų; (11)Index of Refraction: 1.635; (12)Molar Refractivity: 56.58 cm³; (13)Molar Volume: 158 cm³; (14)Polarizability: 22.43x10^-24cm³; (15)Surface Tension: 52 dyne/cm; (16)Enthalpy of Vaporization: 66.5 kJ/mol; (17)Boiling Point: 412.4 °C at 760 mmHg; (18)Vapour Pressure: 5.2E-07 mmHg at 25°C.

The 5-Methoxy psoralen is a psoralen found in bergamot essential oil and many other citrus essential oils, and in bergamot oil this chemical may causes phototoxicity. As a component of bergamot oil, this chemical is present in some perfumes and fragrances, sunscreen preparations and food products.

Uses of 5-Methoxy psoralen: it can be used to produce 4,4'-dimethoxy-[3,3']bi[furo[3,2-g]chromenyl]-7,7'-dione at heating. This reaction will need reagent PPA-SiO₂ and solvent CHCl₃. The yield is about 85%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause sensitization by skin contact. When you are using it, wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1Oc3c(/C=C/1)c(OC)c2ccoc2c3
(2)InChI: InChI=1/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
(3)InChIKey: BGEBZHIAGXMEMV-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
(5)Std. InChIKey: BGEBZHIAGXMEMV-UHFFFAOYSA-N

The toxicity data is as follows: