Diethyl fluoromalonate

Structural formula

Business number	078Z
Molecular formula	C7H11FO4
Molecular weight	178.16
label	diethyl fluoromalonate, 2-Fluorodiethylmalonate, Diethyl fluoromalonate, 2-Fluorodiethylmalonate, Fluoromalonic Acid Diethyl Ester, FCH(COOC2H5)2, Fluorinating agent

• 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:685-88-1

MDL number:MFCD00009139

EINECS number:211-684-7

RTECS number:OO1670000

BRN number:1775686

PubChem number:24857220

Physical property data

1. Characteristics: colorless liquid.

2. Density (g/mL,25/4℃): 1.129

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

4. Melting point (ºC): Undetermined

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

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

7. Refractive index: 1.407

8. Flash Point (ºC): 62

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/Logarial value of the partition coefficient of water: undetermined

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

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

19. Solubility: Not soluble in water.

Toxicological data

1, acute toxicity: Mouse (subcutaneous) LD50: 15mg/kg;
Rat (subcutaneous)LD50： 70mg/kg

Since the LD50 of table salt is 3,000 mg/kg, BPA has the same degree of acute toxicity as table salt.

Ecological data

If it is slightly harmful to water, do not Allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems. Do not release material into the environment without government permission.

Molecular structure data

1.   Molar refractive index:38.15

2. Molar volume（m³/ mol）：156.8

3. isotonic ratio（90.2K）：367.0

4. Surface Tension（dyne/cm）：29.9

5. Dielectric constant:

6. Dipole moment(10^-24cm³)：

7. Polarizability: 15.12

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

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 52.6

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 151

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

Keep away from oxides, bases.

Storage method

Store in an airtight container and place Store in a cool, dry place. Stored The place must be locked and the keys must be given to the technical experts and their assistants for safekeeping. The storage place must be away from oxidants and strong alkali.

Synthesis method

None yet

Purpose

None yet