N,N’-diisopropylcarbodiimide

Structural formula

Business number	079Q
Molecular formula	C7H14N2
Molecular weight	126.20
label	N,N’-diisopropylcarbodiimide, DIC, (CH3)2CHN=C=NCH(CH3)2, For peptide synthesis, Dehydration condensation 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:693-13-0

MDL number:MFCD00065689

EINECS number:211-743-7

RTECS number:FF2175000

BRN number:878281

PubChem number:24893388

Physical property data

1. Characteristics: colorless liquid.

2. Density (g/mL,25/4℃): 0.815

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,Normal pressure): 145-148

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

7. Refractive index: 1.433

8. Flash Point ( ºC): 33

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 limit (%,V/V): Undetermined

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

19. Solubility: Undetermined .

Toxicological data

None yet

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: 40.16

2. Molar volume（m³/ mol）：150.8

3. isotonic ratio（90.2K）：334.0

4. Surface Tension（dyne/cm）：24.0

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7. Polarizability:15.92

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 24.7

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 101

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, acids, moisture.

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. Storage must be away from oxidizing agents. Keep away from water and never store with acidic substances. Avoid contact with moisture and water.

Synthesis method

None yet

Purpose

Mainly used as a dehydrating agent for amikacin, glutathione and other drugs, and can also be used for the synthesis of acid anhydrides, aldehydes, ketones, and isocyanates.