4-Benzylphenol 4-Benzyl-phenol
Structural formula
| Business number | 02KQ |
|---|---|
| Molecular formula | C13H12O |
| Molecular weight | 184 |
| label |
4-Hydroxydiphenylmethane, 4-(Benzyl)phenol, p-benzylphenol, 4-Benzylphenol, α-Phenyl-p-cresol, 4-Hydroxydiphenylmethane, 4-(Phenylmethyl)-phenol |
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.