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:68-95-1

MDL number:MFCD00020837

EINECS number:200-698-9

RTECS number:None

BRN number:83200

PubChem number:24890453

Physical property data

1. Appearance: White needle-like crystal

2. Density (g/mL, 25/4℃): Uncertain

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

4. Melting point (oC): 115-117

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

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

7. Refractive index: Uncertain

8. Flash point (oC): Uncertain

9. Specific rotation (o): -86 o (c=1 EtOH)

10. Autoignition point or ignition temperature (oC): Uncertain

11. Vapor Pressure (kPa, 25oC): Uncertain

12. Saturated vapor pressure (kPa, 60oC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

p>

14. Critical temperature (oC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Oil-water (octanol/water) partition coefficient The logarithmic value of p>

19. Solubility: Uncertain

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 37.32

2. Molar volume (cm³/mol): 123.2

3. Isotonic specific volume (90.2K ): 332.3

4. Surface tension (dyne/cm): 52.8

5. Polarizability (10-24cm3): 14.79

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 57.6

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 190

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 1

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

Storage method

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

Synthesis method

None

Purpose

It is an important fine organic chemical intermediate and is widely used in medicine, pesticides, chemical industry and other fields.

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