4-Benzylphenol 4-Benzyl-phenol

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:101-53-1

MDL number:MFCD00002384

EINECS number:202-950-3

RTECS number:SM8330500

BRN number:1449572

PubChem number:24895510

Physical property data

1. Properties: white crystal.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 84

5. Boiling point (ºC, normal pressure): 321

6. Boiling point (ºC, kpa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, ºC): Not determined

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. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in organic solvents, acetic acid and alkali hydroxide solutions, in appropriate amounts In hot water, slightly soluble in cold water.

Toxicological data

Acute toxicity: Mouse oral LD50: >20mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 57.44

2. Molar volume (cm³/mol): 167.2

3. Isotonic specific volume (90.2K ): 433.3

4. Surface tension (dyne/cm): 45.0

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 22.77

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. Rotatable chemistry�Number: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 153

10. Number of isotope atoms: 0

11. Determine Number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14 .The number of uncertain chemical bond stereocenters: 0

15. The number of covalent bond units: 1

Properties and stability

1. Avoid contact with strong oxidants.

2. Exist in mainstream smoke.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. It is synthesized from phenylacetaldehyde and methanol under the catalysis of acid or cation exchange resin.

2. Reaction of phenol and benzyl chloride in the presence of ZnCl2.

Purpose

Used for organic synthesis, sterilization, and antisepsis.