1-Naphthyl acetonitrile

Structural formula

Business number	03NR
Molecular formula	C12H9N
Molecular weight	167.21
label	1-Naphthyl acetonitrile, 1-Naphthyl acetonitrile, aromatic compounds

• 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:132-75-2

MDL number:MFCD00004041

EINECS number:205-078-1

RTECS number:AM1240000

BRN number:1101012

PubChem number:24897696

Physical property data

None yet

Toxicological data

Acute toxicity data:

Mouse veinLD50: 180mg/kg

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1、 Molar refractive index：48.87

2、 Molar volume(m³/mol ): 134.4

3、 Isotonic specific volume（90.2K）：357.9

4、 Surface tension(3.0 dyne/cm):50.2

5、 Polarizability0.5 10^-24 cm³):19.37

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: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 23.8

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 212

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

basic properties

White crystal. Melting point 32-33℃, boiling point 162-164℃, 191-194℃ (2.4kPa), refractive index (nD20) 1.6192. Insoluble in water.

Storage method

None yet

Synthesis method

Brief description of production methods

The mixture of 695g 1-(chloromethyl)naphthalene, 1500ml methanol, 475ml water, and 350g sodium cyanide was boiled and refluxed, and the reaction was stirred for 2 hours. Steam out 1,300 ml of methanol, cool, and wash the reactant with water until neutral to obtain 670-680 g of 1-naphthalene acetonitrile.

Purpose

Purpose

Organic synthesis intermediates.

-US style=”FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-fareast-font-family: Arial; mso-font-kerning: 0pt”>10^-24cm³):19.37

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: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 23.8

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 212

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

basic properties

White crystal. Melting point 32-33℃, boiling point 162-164℃, 191-194℃ (2.4kPa), refractive index (nD20) 1.6192. Insoluble in water.

Storage method

None yet

Synthesis method

Brief description of production methods

The mixture of 695g 1-(chloromethyl)naphthalene, 1500ml methanol, 475ml water, and 350g sodium cyanide was boiled and refluxed, and the reaction was stirred for 2 hours. Steam out 1,300 ml of methanol, cool, and wash the reactant with water until neutral to obtain 670-680 g of 1-naphthalene acetonitrile.

Purpose

Purpose

Organic synthesis intermediates.