1-Chloromethylnaphthalene

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:86-52-2

MDL number:MFCD00004042

EINECS number:201-678-2

RTECS number:QJ2800000

BRN number:636885

PubChem number:24892781

Physical property data

1. Character: Prismatic crystal

2. Density (g/mL, 25/4℃): 1.17

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

4. Melting point (ºC): 31.5℃

5. Boiling point (ºC, normal pressure): 291.5℃

6 . Boiling point (ºC, 5.2kPa): 167-169℃ (3.33kPa)

7. Refractive index: 1.6380

8. Flash point (ºC): > 110℃

9. Specific optical rotation (º): Undetermined

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

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

12. Saturated vapor pressure (kPa, 60ºC): 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. Explosion lower limit (%, V/V): Undetermined

19. Solubility: soluble in benzene and ethanol

Toxicological data

1. Acute toxicity:

Rat caliber LD50: 890mg/kg; rat skin LD50: >5mg/kg;

Rabbit skin LD50: 2mg/kg;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 53.86

2. Molar volume (cm³/mol): 151.2

3. Isotonic specific volume (90.2K): 386.3

4. Surface tension (dyne/cm): 42.5

5. Polarizability (10^-24cm³): 21.35

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: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 144

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. UncertaintyNumber of �� bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

Seal and store in a dry and dark place at 4°C

Synthesis method

Prepared from naphthalene chloromethylation. Heat naphthalene, polyformaldehyde, glacial acetic acid, 85% phosphoric acid and concentrated hydrochloric acid together to 85°C, and stir vigorously for 6 hours. After the reaction is completed, cool to 15°C and wash with water. Finally, wash with 10% potassium carbonate solution, separate the aqueous layer, add diethyl ether, and dry over anhydrous sodium carbonate. Then the ether is evaporated under normal pressure, the residue is distilled under reduced pressure, and the 128-135°C (0.67kPa) fraction is collected to obtain the finished product. In addition, this product can also be obtained by chlorination of 1-methylnaphthalene.

Purpose

Organic synthesis intermediate, used for the synthesis of 1-naphthaldehyde.