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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
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

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/mol）：216.8

3、 Isotonic specific volume (90.2K):546.6

4、 Surface tension（dyne/cm)：40.3

5、 Polarizability（10^-24cm³）：27.66

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.