2-Benzoxazolone 2-Benzoxazolinone

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:59-49-4

MDL number:MFCD00005716

EINECS number:200-430-0

RTECS number:DM4905000

BRN number:119481

PubChem number:24849654

Physical property data

1. Character: Crystal

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

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

4. Melting point (ºC): 137～139

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

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): 160

9. Ratio Optical rotation (º): Undetermined

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

11. Vapor pressure (kPa, 25ºC): Undetermined

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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. 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 water.

Toxicological data

1. Acute toxicity: rat oral LD50: 700mg/kg; mouse oral LD50: 554mg/kg; mouse abdominal LD50: 400mg/kg; mammal LC50: 3892mg/m3

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 34.28

2. Molar volume (cm³/mol): 102.0

3. Isotonic specific volume (90.2K): 266.1

4. Surface tension (dyne/cm): 46.1

5. Polarizability (10^-24cm³): 13.59

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: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 38.3

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 158

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 stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Covalent bonds Number of units: 1

Properties and stability

None yet

Storage method

This product should be kept sealed.

Synthesis method

None yet

Purpose

Plant protection agent. Intermediates for pharmaceuticals and dyes.