3,3′-thiodipropionic acid 3,3′-thiodipropionic acid

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:111-17-1

mdl number:mfcd00002781

einecs number:203-841-3

rtecs number:uf7990000

brn number:1210299

pubchem id:none

physical property data

1. characteristics: white powder with a foul odor.

2. density (g/ml,20℃): undetermined

3. relative vapor density (g/ml,air=1): undetermined

4. melting point (ºc):130- 133

5. boiling point (ºc,normal pressure): undetermined

6. boiling point (ºc, kpa): undetermined

7. refractive index: undetermined

8. flashpoint (ºc):128

9. specific optical rotation (º): undetermined

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (mmhg,25ºc): undetermined

12. saturated vapor pressure (kpa, ºc): undetermined

13. heat of combustion (kj/mol): undetermined

14. critical temperature (ºc): undetermined

15. critical pressure (kpa): undetermined

16. mouse abdominal cavity ld5o：250mg/kg

mouse veinld5o: 175mg/kg

2. irritation: rabbit transdermal standard dereze eye dye test: 500mg/ 24h mild irritation.

rabbit eye standard dreze eye dye test: 20mg/ 24h moderately irritating.

ecological data

none

molecular structure data

5. molecular property data:

1. molar refractive index: 40.97

2. molar volume (m³/mol）：130.7

3. isotonic specific volume (90.2k):365.1

4. surface tension (dyne/cm):60.7

5. polarizability（10^-24cm³):16.24

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): -0.1

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 5

4. number of rotatable chemical bonds: 6

5. number of tautomers: none

6. topological molecule polar surface area 99.9

7. number of heavy atoms: 11

8. surface charge: 0

9. complexity: 130

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

storage method

none

synthesis method

none

purpose

none

arial”>):365.1

4. surface tension (dyne/cm):60.7

5. polarizability（10^-24cm³):16.24

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): -0.1

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 5

4. number of rotatable chemical bonds: 6

5. number of tautomers: none

6. topological molecule polar surface area 99.9

7. number of heavy atoms: 11

8. surface charge: 0

9. complexity: 130

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

storage method

none

synthesis method

none

purpose

none