structural formula
| business number | 03nr |
|---|---|
| molecular formula | c12h9n |
| molecular weight | 167.21 |
| label |
1-naphthyl acetonitrile, 1-naphthyl acetonitrile, aromatic compounds |
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.
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