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:54-71-7

MDL number:MFCD00012722

EINECS number:200-212-5

RTECS number:TK1450000

BRN number:4034491

PubChem number:24277862

Physical property data

1. Properties: White crystal. Slightly bitter. Hygroscopic. Sensitive to light.

2. Density (g/mL, 25/4℃): Undetermined

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

4. Melting point (ºC): 204～205

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

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

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): [ α]_D¹⁸ +91° (C=2)

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 ( Log value of the partition coefficient (octanol/water): Undetermined

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

18. Explosion lower limit (%, V/ V): Undetermined

19. Solubility: 1g product is soluble in 0.3ml water, 3ml ethanol, 366ml chloroform, and insoluble in ether.

Toxicological data

1. Acute toxicity: Men, eye contact TDLo: 200ug/kg/7H-I; mouse abdominal LD50: 203mg/kg; rat subcutaneous LD50: 230 mg/kg; mouse oral LD50: 200 mg/kg; small Mouse abdominal LD50: 155mg/kg; Mouse subcutaneous: 200 mg/kg; Mouse intravenous LD50: 150 mg/kg; Guinea pig arterial LDLo: 20 mg/kg; Pigeon intravenous LDLo: 353 mg/kg1, 2. Reproductive toxicity: Male rat subcutaneous TDLo: 130mg/kg, conception after 7-19 days; female rabbit subcutaneous TDLo: 20mg/kg, conception after 24-27 days; male cow subcutaneously: 800ug/kg 1 day before mating

Ecological data

None

Molecular structure data

1. Molar refractive index: 57.02

2. Molar volume (cm³/mol): 170.1

3. Isotonic specific volume (90.2K): 433.1

4. Surface tension (dyne/cm): 41.9

5. Polarizability (10-24cm3): 22.60

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA): 44.1

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 245

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 2

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 2

Properties and stability

None

Storage method

This product should be sealed and stored in a cool, dry and dark place.

Synthesis method

None

Purpose

Biochemical research.

extended-reading:https://www.newtopchem.com/archives/39983
extended-reading:https://www.bdmaee.net/dabco-t-120-catalyst-cas77-58-7-evonik-germany/
extended-reading:https://www.newtopchem.com/archives/979
extended-reading:https://www.newtopchem.com/archives/1758
extended-reading:https://www.bdmaee.net/nt-cat-pc46-catalyst-cas127-08-2-newtopchem/
extended-reading:https://www.bdmaee.net/jeffcat-zf-26-catalyst-cas3033-62-3-huntsman/
extended-reading:https://www.newtopchem.com/archives/category/products/page/70
extended-reading:https://www.bdmaee.net/wp-content/uploads/2022/08/33-7.jpg
extended-reading:https://www.bdmaee.net/organic-mercury-replacement-catalyst-nt-cat-e-at/
extended-reading:https://www.bdmaee.net/nt-cat-1028-catalyst-cas100515-56-6-newtopchem/