CAS No.2009-24-7,XANTHOTOXOL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2009-24-7
Name:	XANTHOTOXOL
Article Data:	57

Formula:	C₁₁H₆O₄
Molecular Weight:	202.166
Synonyms:	5-Benzofuranacrylicacid, 6,7-dihydroxy-, d-lactone (7CI);Xanthotoxol (6CI);2-Propenoic acid, 3-(6,7-dihydroxy-5-benzofuranyl)-,d-lactone;8-Hydroxypsoralen;NSC401269;Psoralen, 8-hydroxy-;9-Hydroxy-7H-furo[3,2-g]chromen-7-one;
EINECS:	217-923-1
Density:	1.526 g/cm³
Melting Point:	250 °C
Boiling Point:	428.1 °C at 760 mmHg
Flash Point:	212.7 °C
Risk Codes:	25
Safety:	20-45
PSA:	63.58000
LogP:	2.24480

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Specification

The 7H-Furo[3,2-g][1]benzopyran-7-one,9-hydroxy-, with the CAS registry number 2009-24-7, is also known as Xanthotoxol. Its EINECS number is 217-923-1 and its systematic name is 9-Hydroxy-7H-furo[3,2-g]chromen-7-one. This chemical's molecular formula is C₁₁H₆O₄ and molecular weight is 202.16. What's more, it belongs to the product categories of Coumarins; API intermediates and its classification code is Drug / Therapeutic Agent.

Physical properties of 7H-Furo[3,2-g][1]benzopyran-7-one,9-hydroxy- are: (1)ACD/LogP: 0.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.53; (4)ACD/LogD (pH 7.4): -0.93; (5)ACD/BCF (pH 5.5): 1.32; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 37.37; (8)ACD/KOC (pH 7.4): 1.3; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 48.67 Å²; (13)Index of Refraction: 1.71; (14)Molar Refractivity: 51.79 cm³; (15)Molar Volume: 132.4 cm³; (16)Polarizability: 20.53×10^-24cm³; (17)Surface Tension: 68.4 dyne/cm; (18)Density: 1.526 g/cm³; (19)Flash Point: 212.7 °C; (20)Enthalpy of Vaporization: 70.96 kJ/mol; (21)Boiling Point: 428.1 °C at 760 mmHg; (22)Vapour Pressure: 6.22E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by 9-methoxy-furo[3,2-g]chromen-7-one at the temperature of 0 °C. This reaction will need reagent BBr₃ and solvent CH₂Cl₂ with the reaction time of 2 hours. The yield is about 71%.

7H-Furo[3,2-g][1]benzopyran-7-one,9-hydroxy- can be prepared by 9-methoxy-furo[3,2-g]chromen-7-one at the temperature of 0 °C

Uses of 7H-Furo[3,2-g][1]benzopyran-7-one,9-hydroxy-: it can be used to produce (7-oxo-7H-furo[3,2-g]chromen-9-yloxy)-acetic acid ethyl ester at the temperature of 20 °C. It will need reagent K₂CO₃ and solvent dimethylformamide with the reaction time of 4 hours. The yield is about 81%.

7H-Furo[3,2-g][1]benzopyran-7-one,9-hydroxy- can be used to produce (7-oxo-7H-furo[3,2-g]chromen-9-yloxy)-acetic acid ethyl ester at the temperature of 20 °C

When you are using this chemical, please be cautious about it as the following:
It is toxic if swallowed. In case of accident or if you feel unwell, you need seek medical advice immediately and show the label where possible. When using it, can't eat or drink it.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O
(2)InChI: InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H
(3)InChIKey: JWVYQQGERKEAHW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD	oral	> 1 gm/kg (1000 mg/kg)	Journal of Ethnopharmacology. Vol. 36, Pg. 239, 1992.
mouse	LD50	intraperitoneal	468 mg/kg (468 mg/kg)	Journal of Ethnopharmacology. Vol. 36, Pg. 239, 1992.
rat	LD50	oral	480 mg/kg (480 mg/kg)	Journal of Ethnopharmacology. Vol. 36, Pg. 239, 1992.