1-Naphthalenepropanenitrile,b-oxo- supplier

Name
1-NAPHTHOYLACETONITRILE
EINECS
CAS No. 39528-57-9
Article Data13
CAS DataBase
Density 1.183 g/cm³
Solubility
Melting Point 90-97 °C
Formula C₁₃H₉NO
Boiling Point 405.014 °C at 760 mmHg
Molecular Weight 195.2167
Flash Point 198.746 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-(1-Naphthyl)-3-oxopropanenitrile;
PSA 40.86000
LogP 2.93618

1-Naphthalenepropanenitrile,b-oxo- Specification

The 1-Naphthalenepropanenitrile,b-oxo-, with the CAS registry number 39528-57-9, is also known as 3-(1-Naphthyl)-3-oxopropanenitrile. This chemical's molecular formula is C₁₃H₉NO and molecular weight is 195.2167. What's more, its systematic name is called 3-(Naphthalen-1-yl)-3-oxopropanenitrile.

Physical properties about 1-Naphthalenepropanenitrile,b-oxo- are: (1)ACD/LogP: 2.15; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 28; (6)ACD/BCF (pH 7.4): 20; (7)ACD/KOC (pH 5.5): 373; (8)ACD/KOC (pH 7.4): 265; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.86 Å²; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 58.67 cm³; (15)Molar Volume: 164.969 cm³; (16)Polarizability: 23.259×10^-24cm³; (17)Surface Tension: 52.645 dyne/cm; (18)Density: 1.183 g/cm³; (19)Flash Point: 198.746 °C; (20)Enthalpy of Vaporization: 65.654 kJ/mol; (21)Boiling Point: 405.014 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CCC(=O)c2cccc1ccccc12
(2) InChI: InChI=1/C13H9NO/c14-9-8-13(15)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8H2
(3) InChIKey: MBLQCEBCGPRVBB-UHFFFAOYAT

Product Name

1-NAPHTHOYLACETONITRILE

1-Naphthalenepropanenitrile,b-oxo- Specification

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