crotamiton

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crotamiton structural formula

Structural formula

Business number 052G
Molecular formula C13H17NO
Molecular weight 203.28
label

N-Ethyl-o-crotonotoluidide,

CH3CH=CHCON(C2H5)C6H4CH3

Numbering system

CAS number:483-63-6

MDL number:MFCD00026989

EINECS number:207-596-3

RTECS number:GQ7000000

BRN number:None

PubChem number:24847834

Physical property data

1. Character: Undetermined


2. Density (g/ m3,25/4): 0.987


3. Relative vapor density (g/cm3,AIR=1): Undetermined


4. Melting point (ºC): Undetermined


5. Boiling point (ºC,Normal pressure):153


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


7. Refractive index :1.54


8. Flash Point (ºF):230


9. Specific optical rotation (º): Undetermined


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


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


12. Saturated 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 the partition coefficient for water: not OK


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


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


19. Solubility: Undetermined

Toxicological data

Acute toxicity: Orally administered to ratsLD501500mg/kg, no details except lethal dose;


Rat transperitonealLD50: 318mg/kg, no details except lethal dose;


Rat subcutaneouslyLD50: 1630mg/kg, no details except lethal dose;


Mouse oral LD50: 1600mg/kg, no details except lethal dose;


Mouse transabdominal LD50: 395mg/kg, no details except lethal dose;


Mouse subcutaneouslyLD50: 1393mg/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:64.01


2 Molar volumem3/mol)200.4


3, Isotonic specific volume (90.2K): 498.3


4 Surface tensiondyne/cm)38.1


5 Polarizability(10-24cm325.37

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.8

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 20.3

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 235

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: 1

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

Anti-scabies medicine, used to treat scabies and itchy skin.

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