osthole

Oosthole structural formula

Structural formula

Business number 052K
Molecular formula C15H16O3
Molecular weight 244.29
label

Methyl 2-methoxy-5-methanesulfonylbenzoate,

7-methoxy-8-prenylcoumarin,

7-Methoxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one

Numbering system

CAS number:484-12-8

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character: Undetermined


2. Density (g/ m3,25/4): Undetermined


3. Relative vapor density (g/cm 3,AIR=1): Undetermined


4. Melting point (ºC):83-84


5. Boiling point (ºC,Normal pressure): Undetermined


6. Boiling point (ºC,5.2kPa): Undetermined


7. Refractive index: Undetermined


8. Flash Point (ºF): Undetermined


9. Specific optical rotation (º): Undetermined


10. Autoignition point or ignition temperature (ºC): Undetermined


11. Vapor pressure (kPa,25ºC): Undetermined


12. Saturation vapor pressure (kPa,60ºC): Undetermined


13. Heat of combustion (KJ/mol): Undetermined


14. Critical temperature (ºC): Undetermined


15. Critical pressure (KPa): Undetermined


16. Oil and water (octanol/Log value of water) partition coefficient: Undetermined


17. Explosion limit (%,V/V): Undetermined


18. Lower explosion limit (%,V/V): Undetermined


19. Solubility: Undetermined

Toxicological data

Acute toxicity: Orally administered to ratsLD50: 2905mg/kg, convulsion or epilepsy, muscle contraction or lung spasm, difficulty breathing;


Rat transperitonealLD50: 600mg/kg, convulsion or epilepsy, muscle contraction or lung spasm, difficulty breathing;


Mouse transabdominal LD50: 395mg/kg, convulsion or epilepsy, muscle contraction or lung spasm, difficulty breathing;


Mouse subcutaneously LD50: 16mg/kg, no details except lethal dose;


Dog Meridian VeinLD50: >40mg/kg, no details except lethal dose;


Rabbit transdermal LD50: >70mg/kg, no details except lethal dose;


Rabbit MeridianLDLo: 25mg/kg, convulsion or epilepsy, muscle contraction or lung spasm, respiratory irritation to the lungs, chest, and other changes;


Guinea pig oralLD: >1gm/kg, no details except lethal dose.

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1 Molar refractive index:69.79


2 Molar volume(m3/mol216.8


3 Isotonic specific volume (90.2K):546.6


4 Surface tensiondyne/cm)40.3


5 Polarizability10-24cm327.66

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.8

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 35.5

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 366

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Save in a sealed manner and place it in a ventilated and dry place to avoid contact with other oxides.

Synthesis method

None yet

Purpose

Intermediate of Tiapride.

This article is from the Internet, does not represent the position of Toluene diisocyanate reproduced please specify the source.https://www.polyether-factory.com/archives/20612

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