2-(phenoxymethyl)benzoic acid

Structural formula

Business number	07FL
Molecular formula	C14H12O3
Molecular weight	228.25
label	2-Phenoxymethylbenzoic acid, 2-(phenoxymethyl)benzoic acid, 2-(phenoxymethyl)benzoic acid, alpha-Phenoxy-o-toluic Acid, Doxepin intermediates

• 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:724-98-1

MDL number:MFCD00020294

EINECS number:211-967-5

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character:Crystalline compound.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC):127

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

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

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

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

12. saturated vaporPressure (kPa,60ºC ): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient (water): undetermined

17.   Explosion limit (%,V/V): Undetermined

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

19. Solubility: Undetermined

Toxicological data

None yet

Ecological data

Slightly hazardous to water. Do not allow undiluted or large quantities of product to come into contact with groundwater, waterways or sewage systems. Do not discharge material into the surrounding environment without government permission

Molecular structure data

1. Molar refractive index:64.34

2. Molar volume（m³/mol)：186.6

3. Isotonic specific volume（90.2K）：498.2

4. Surface tension（dyne/cm）：50.7

5. Dielectric constant:

6. Dipole moment(10^-24cm³) ：

7. Polarizability:25.50

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.9

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 46.5

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 246

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

Stable under normal temperature and pressure, avoid contact with oxides

Storage method

Keep container tightly sealed Take it out of the container and store it in a cool, dry place

Synthesis method

Use phthalimide with zinc powder–Sodium hydroxide aqueous solution is reduced to generate phthalide, which reacts with phenol in the presence of sodium methoxide This product is obtained by addition.

Purpose

Intermediate of doxepin.

Resource:allhdi.com