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:97-56-3

MDL number:MFCD00007733

EINECS number:202-591-2

RTECS number:XU8800000

BRN number:6506005

PubChem number:24847463

Physical property data

1. Appearance: yellow-brown powder.
2. Density (g/mL, 20℃): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point ( ºC): 101～102
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC, KPa): Undetermined
7. Refractive index: Undetermined Determined
8. Flash point (ºC): Not determined
9. Specific optical rotation (º): Not determined
10. Autoignition point or ignition temperature (ºC): Not determined Determined
11. Vapor pressure (mmHg, ºC): Undetermined
12. Saturation vapor pressure (kPa, ºC): Undetermined
13. Heat of combustion (KJ/mol) : Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Oil-water (octanol/water) partition coefficient Log value: Undetermined
17. Upper explosion limit (%, V/V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: insoluble in water, soluble in ethanol, chloroform, and ether.

Toxicological data

1. Acute toxicity: Rat oral LD5O: 1500 mg/kg N02

Ecological data

This substance is harmful to the environment. Do not let this substance enter the environment.

Molecular structure data

1. Molar refractive index: 69.61

2. Molar volume (cm³/mol): 205.4

3. Isotonic specific volume (90.2K ): 516.9

4. Surface tension (dyne/cm): 40.0

5. Polarizability (10-24cm3): 27.59

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.7

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 50.7

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 264

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters��: 0

12. Uncertain number of stereocenters of atoms: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain Number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with strong oxidants.

2. May cause cancer, avoid exposure.

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None yet

Purpose

1. Used as dyes and pharmaceutical intermediates.

extended-reading:https://www.morpholine.org/n-methylimidazole/
extended-reading:https://www.cyclohexylamine.net/ethyl-4-bromobutyrate/
extended-reading:https://www.bdmaee.net/efficient-trimerization-catalyst-for-aliphatic-and-alicyclic-isocyanates/
extended-reading:https://www.bdmaee.net/toyocat-et-catalyst-tosoh/
extended-reading:https://www.cyclohexylamine.net/sponge-foaming-catalyst-smp-low-density-sponge-catalyst-smp/
extended-reading:https://www.bdmaee.net/tegoamin-dmea-catalyst-cas108-01-0-degussa-ag/
extended-reading:https://www.bdmaee.net/wp-content/uploads/2022/08/31.jpg
extended-reading:https://www.bdmaee.net/cas-108-01-0-2/
extended-reading:https://www.newtopchem.com/archives/44322
extended-reading:https://www.cyclohexylamine.net/synthesis-of-low-free-tdi-trimer/