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:97-51-8

MDL number:MFCD00007337

EINECS number:202-587-0

RTECS number:CU6675000

BRN number:512565

PubChem number:24856642

Physical property data

1. Appearance: light yellow or white powder.
2. Density (g/mL, 20℃): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point ( oC): 125-128
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, 20.2oC): 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: Not determined

Toxicological data

Acute toxicity: Rat oral LD50: 799mg/kg; Mouse oral LD50: 672mg/kg;

Ecological data

None

Molecular structure data

1. Molar refractive index: 41.43

2. Molar volume (cm³/mol): 111.3

3. Isotonic specific volume (90.2K ): 322.8

4. Surface tension (dyne/cm): 70.5

5. Polarizability (10-24cm3): 16.42

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: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 4

6. Topological molecule polar surface area 83.1

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 188

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 stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

Intermediates for organic synthesis of medicines, spices and dyes.

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