p-chlorobenzyl alcohol

Structural formula of p-chlorobenzyl alcohol

Structural formula

Business number 03B1
Molecular formula C13H11ClO
Molecular weight 218.68
label

ClC6H4CH(C6H5)OH,

Heterocyclic compounds

Numbering system

CAS number:119-56-2

MDL number:MFCD00004491

EINECS number:204-333-4

RTECS number:None

BRN number:None

PubChem number:24847638

Physical property data


1. Character: Undetermined


2. Density (g/mL,25): Undetermined


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


4. Melting point (ºC): 58-60


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


6. Boiling point (ºC, 2.6mmHg):150-151


7. Refractive index: Undetermined


8. Flashpoint (ºC): Undetermined


9. Specific rotation (º): Undetermined


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


11. Vapor pressure (mmHg,ºC): Undetermined


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. Oil and water (octanol/Log value of the partition coefficient for water: undetermined


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


2 Molar volume (m3/mol): 179.0


3 Isotonic specific volume (90.2K) :169.5


4 Surface Tension (dyne/cm):47.3


5 Polarizability (10-24cm3):24.57

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. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 181

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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 yet

Storage method

None yet

Synthesis method

It is obtained by condensation and reduction of benzoyl chloride. 1.Condensation in a dry reaction pot, add chlorobenzene and anhydrous aluminum trichloride, stir and raise the temperature to 50℃ , add benzoyl chloride dropwise. After addition, react at 100-1105.5h, slowly put it into slightly acidic ice water, stir well and let it stand , separate the supernatant, filter the precipitate, wash until neutral, and spin dry. Get 4- chlorobenzophenone. The yield is 95%. 2.Reduction Add 4-chlorobenzophenone and liquid alkali into the reaction pot, stir and heat to 100℃, slowly add zinc powder, and control the temperature at 110-125℃. After the addition, the reaction time is 8h. Leave to stand, separate the oil layer, wash with hot water and a small amount of hydrochloric acid, then wash with hot water until pH is 6.5, and add benzene Stir to dissolve. Leave to stand, separate the benzene layer, steam the benzene, and the remaining liquid is the finished product.

Purpose

Used in the manufacture of the anti-allergic drug cetirizine.

AMILY: Arial; mso-font-kerning: 0pt”>10-24cm3): 24.57

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. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 181

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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 yet

Storage method

None yet

Synthesis method

It is obtained by condensation and reduction of benzoyl chloride. 1.Condensation in a dry reaction pot, add chlorobenzene and anhydrous aluminum trichloride, stir and raise the temperature to 50℃ , add benzoyl chloride dropwise. After addition, react at 100-1105.5h, slowly put it into slightly acidic ice water, stir well and let it stand , separate the supernatant, filter the precipitate, wash until neutral, and spin dry. Get 4- chlorobenzophenone. The yield is 95%. 2.Reduction Add 4-chlorobenzophenone and liquid alkali into the reaction pot, stir and heat to 100℃, slowly add zinc powder, and control the temperature at 110-125℃. After the addition, the reaction time is 8h. Leave to stand, separate the oil layer, wash with hot water and a small amount of hydrochloric acid, then wash with hot water until pH is 6.5, and add benzene Stir to dissolve. Leave to stand, separate the benzene layer, steam the benzene, and the remaining liquid is the finished product.

Purpose

Used in the manufacture of the anti-allergic drug cetirizine.

This article is from the Internet, does not represent the position of Toluene diisocyanate reproduced please specify the source.https://www.allhdi.com/archives/46750

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