1,3-Difluorobenzene

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:372-18-9

MDL number:MFCD00000327

EINECS number:206-746-5

RTECS number:CZ5652000

BRN number:1904537

PubChem number:24893323

Physical property data

1. Properties: Colorless liquid with pungent odor. ^[1]

2. Melting point (℃): -59^[2]

3. Boiling point (℃): 82^[3]

4. Relative density (water=1): 1.16^[4]

5. Octanol/water partition coefficient: 2.21^[5]

6. Flash point (℃): 0^[6]

7. Solubility: insoluble in water, soluble in ethanol, etc. ^[7]

8. Refractive index at room temperature (n²⁰): 1.4374

9. Solvent Degree parameter (J·cm^-3)^0.5: 18.632

10. van der Waals area (cm²· mol^-1): 6.820×10⁹

11. van der Waals volume (cm³·mol^-1): 55.520

12. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -343.9

13. Liquid phase standard entropy (J·mol^-1·K^-1): 223.84

14. Critical density (g·cm^-3): 0.390

15. Critical volume (cm³ sup>·mol^-1): 299

16. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -310.0

17. Gas phase standard entropy (J·mol^-1·K^-1): 321.40

18. Gas phase standard generation Free energy (kJ·mol^-1): -256.8

19. Gas phase standard hot melt (J·mol^-1 ·K^-1): 106.52

20. Liquid phase standard free energy of formation (kJ·mol^-1): -262.11

21. Liquid phase standard hot melt (J·mol^-1·K^-1): 135.4

Toxicological data

1. Acute toxicity^[8] LC50: 55000mg/m³ (mouse inhalation, 2h )

2. Irritation No information available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

Molecular structure data

1. Molar refractive index: 26.24

2. Molar volume (cm³/mol): 97.8

3. Isotonic specific volume (90.2K): 221.5

4. Surface tension (dyne/cm): 26.2

5. Polarizability (10^-24cm³ ): 10.40

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 64.9

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

1. Stability^[9] Stable

2. Incompatible substances^[10] Strong oxidizing agent

3. Polymerization hazard^[11] No polymerization

4. Decomposition products ^[12] Hydrogen fluoride

Storage method

Storage Precautions^[13] Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37℃. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Meta-phenylenediamine is obtained by diazotization; substitution.

Purpose

1. It is an important intermediate for the synthesis of fluorine-containing medicines; pesticides, etc.

2. Used as intermediates in organic synthesis. ^[14]