-
Name
Isofraxidin
- EINECS
- CAS No. 486-21-5
- Article Data2
- CAS DataBase
- Density 1.358 g/cm3
- Solubility
- Melting Point >300°C(lit.)
- Formula C11H10O5
- Boiling Point 452.1 °C at 760 mmHg
- Molecular Weight 222.197
- Flash Point 183.2 °C
- Transport Information
- Appearance
- Safety 24/25
- Risk Codes R20/21/22
-
Molecular Structure
-
Hazard Symbols
Xn
- Synonyms Coumarin,7-hydroxy-6,8-dimethoxy- (7CI,8CI);Umbelliferone, 6,8-dimethoxy- (6CI);6,8-Dimethoxy-7-hydroxycoumarin;Isofraxidin;NSC 324637;Phytodolor;
- PSA 68.90000
- LogP 1.51580
Isofraxidin Specification
The Isofraxidin, with the CAS registry number 486-21-5, has the systematic name of 7-hydroxy-6,8-dimethoxy-2H-chromen-2-one. It is also called 7-hydroxy-6,8-dimethoxychromen-2-one, and belongs to the product category of Coumarins. And the molecular formula of the chemical is C11H10O5.
The characteristics of Isofraxidin are as followings: (1)ACD/LogP: 1.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.31; (4)ACD/LogD (pH 7.4): 1.2; (5)ACD/BCF (pH 5.5): 5.85; (6)ACD/BCF (pH 7.4): 4.52; (7)ACD/KOC (pH 5.5): 123.14; (8)ACD/KOC (pH 7.4): 95.07; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 55 cm3; (15)Molar Volume: 163.5 cm3; (16)Polarizability: 21.8×10-24cm3; (17)Surface Tension: 51.5 dyne/cm; (18)Density: 1.358 g/cm3; (19)Flash Point: 183.2 °C; (20)Enthalpy of Vaporization: 73.86 kJ/mol; (21)Boiling Point: 452.1 °C at 760 mmHg; (22)Vapour Pressure: 8.58E-09 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C/2Oc1c(OC)c(O)c(OC)cc1\C=C\2
(2)InChI: InChI=1/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3
(3)InChIKey: HOEVRHHMDJKUMZ-UHFFFAOYAN
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | > 500mg/kg (500mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 18, Pg. 1330, 1968. |
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