2-phenyldiethanolamine n-phenylethanolamine

structural formula

• 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:122-98-5

mdl number:mfcd00002832

einecs number:204-588-1

rtecs number:kj7175000

brn number:774672

pubchem number:24849642

physical property data

none yet

toxicological data

1, skin/eye irritation: rabbit skinirritation experiment: 545mg slightly irritating to the skin.

rabbit eyesstandard drei eye dye experiment: 20mg seriously irritating to eyes.

rabbit eyesstandard dreze eye dye test：20mg/ 24h has a moderate irritating effect on the eyes.

2, acute toxicity: rat oral ld50: 2230mg/kg

mouse transperitoneal membrane ld50: 137mg/kg

mouse subcutaneously ldlo: 1100mg/kg

dogs subcutaneously ldlo: 220mg/kg

dogs intravenously injected ldlo: 165mg/kg

rabbit skinld50：63ul/kg

rabbit intravenous injection ldlo: 44mg/kg

ecological data

none yet

molecular structure data

5. molecular property data:

1, molar refractive index:42.03

2, molar volume (m³/mol):122.9

3, isotonic ratio (90.2k): 322.6

4, surface tension (dyne/cm): 47.5

molar refractive index:42.03

2, molar volume (m³/mol):122.9

3, isotonic ratio (90.2k): 322.6

4, surface tension (dyne/cm): 47.5

5、 polarizability (10^-24cm³):16.66

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 3

5. number of tautomers: none

6. topological molecule polar surface area 32.3

7. number of heavy atoms: 10

8. surface charge: 0

9. complexity: 79.3

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

none yet

storage method

none yet

synthesis method

none yet

purpose

none yet

so-pagination: wi-orphan; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto; tab-stops: list 36.0pt” align=left>5、 polarizability (10^-24cm³):16.66

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 3

5. number of tautomers: none

6. topological molecule polar surface area 32.3

7. number of heavy atoms: 10

8. surface charge: 0

9. complexity: 79.3

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

none yet

storage method

none yet

synthesis method

none yet

purpose

none yet