2-nitro-2-methyl-1,3-propanediol 2-nitro-2-methyl-1,3-propanediol

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:77-49-6

mdl number:mfcd00024812

einecs number:201-031-4

rtecs number:ty8925000

brn number:none

pubchem id:none

physical property data

1. character: unsure.

2. density (g/ml,25/4℃): unsure

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

4. melting point (ºc): unsure

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

6. boiling point (ºc,5.2kpa): unsure

7. refractive index: uncertain

8. flashpoint (ºc): unsure

9. specific optical rotation (º): unsure

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

11. vapor pressure (kpa,25ºc): unsure

mouse skinld50: >10ml/kg; mouse abdominal cavity ld50: 1600mg/kg;

rabbit caliberld50: 1mg/kg;

2, other multiple dose toxicity data

rabbit skin tdl0: 18ml/kg/13w-i

ecological data

none yet

molecular structure data

5. molecular property data:

1. molar refractive index: 29.63

2. molar volume (m³/mol）：102.4

3. isotonic specific volume (90.2k):278.3

4. surface tension (dyne/cm):54.6

5. polarizability（10^-24cm³):11.74

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): -1.1

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 4

4. number of rotatable chemical bonds: 2

5. number of tautomers: none

6. topological molecule polar surface area 86.3

7. number of heavy atoms: 9

8. surface charge: 0

9. complexity: 104

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

font-family: arial; mso-fareast-font-family: arial”>4. surface tension (dyne/cm): 54.6

5. polarizability（10^-24cm³):11.74

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): -1.1

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 4

4. number of rotatable chemical bonds: 2

5. number of tautomers: none

6. topological molecule polar surface area 86.3

7. number of heavy atoms: 9

8. surface charge: 0

9. complexity: 104

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