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:95-77-2

MDL number:MFCD00002258

EINECS number:202-450-5

RTECS number:SK8800000

BRN number:1907693

PubChem number:24894075

Physical property data

1. Properties: needle-like crystals.

2. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -194.4

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

4. Melting point (oC): 68

5. Boiling point (oC, normal pressure): 145-146

6 . Boiling point (oC, kPa): Not determined

7. Refractive index: Undetermined

8. Flash point (oC): 252-255

9 . Specific rotation (o): Undetermined

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

11. Vapor pressure (mmHg,oC): Undetermined

12. Saturated vapor pressure (kPa, oC): Undetermined

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

14. Critical temperature (oC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

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

19. Solubility : Soluble in ethanol, ether and benzene.

Toxicological data

1. Acute toxicity: mouse oral LD50: 1685mg/kg;

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 37.92

2. Molar volume (cm³/mol): 111.7

3. Isotonic specific volume (90.2K ): 294.0

4. Surface tension (dyne/cm): 47.8

5. Polarizability (10-24cm3): 15.03

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: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 3

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 97.1

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 stereocentersNumber: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxidants, acid anhydrides, and acid chlorides.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from oxidants, acid anhydrides and acid chlorides, and avoid mixed storage. 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

Used as gas chromatography comparison sample and used in organic synthesis.

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