2-Nitro-2-methyl-1,3-propanediol 2-Nitro-2-methyl-1,3-propanediol

Structural formula

Business number	01LU
Molecular formula	C4H9NO4
Molecular weight	135.12
label	2-Methyl-2-nitro-1,3-propanediol, 2-Methyl-2-nitro-1,3-propanediol

• 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