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CAS No.: | 613-57-0 |
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Name: | 3-naphthalen-2-yl-3-oxo-propanenitrile |
Molecular Structure: | |
Formula: | C13H9NO |
Molecular Weight: | 195.221 |
Synonyms: | 3-(2-Naphthyl)-3-oxopropanenitrile; |
Density: | 1.183 g/cm3 |
Melting Point: | 127.6-128.2 °C |
Boiling Point: | 405 °C at 760 mmHg |
Flash Point: | 198.7 °C |
PSA: | 40.86000 |
LogP: | 2.93618 |
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The 2-Naphthalenepropanenitrile,b-oxo-, with the CAS registry number of 613-57-0, is also known as 3-(2-Naphthyl)-3-oxopropanenitrile. Its molecular formula is C13H9NO and molecular weight is 195.2167. What's more, its IUPAC name is 3-Naphthalen-2-yl-3-oxopropanenitrile.
Physical properties about the 2-Naphthalenepropanenitrile,b-oxo- are: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 40.86 Å2; (7)Index of Refraction: 1.629; (8)Molar Refractivity: 58.66 cm3; (9)Molar Volume: 164.9 cm3; (10)Surface Tension: 52.6 dyne/cm; (11)Density: 1.183 g/cm3; (12)Flash Point: 198.7 °C; (13)Enthalpy of Vaporization: 65.65 kJ/mol; (14)Boiling Point: 405 °C at 760 mmHg; (15)Vapour Pressure: 9.05E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#CCC(=O)c2ccc1c(cccc1)c2
(2) InChI: InChI=1/C13H9NO/c14-8-7-13(15)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7H2
(3) InChIKey: GTEKTBPHQPYBPS-UHFFFAOYAJ