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50690-55-6

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Basic Information
CAS No.: 50690-55-6
Name: [p-(Pentyloxy)phenyl]acetonitrile
Article Data: 5
Molecular Structure:
Molecular Structure of 50690-55-6 ([p-(Pentyloxy)phenyl]acetonitrile)
Formula: C13H17NO
Molecular Weight: 203.284
Synonyms: [p-(Pentyloxy)phenyl]acetonitrile
Density: 0.988 g/cm3
Boiling Point: 328.041 °C at 760 mmHg
Flash Point: 138.439 °C
PSA: 33.02000
LogP: 3.32168
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Specification

The Benzeneacetonitrile, 4-(pentyloxy)-, with the CAS registry number 50690-55-6, has the systematic name of 2-(4-pentoxyphenyl)acetonitrile. And the molecular formula of this chemical is C13H17NO. It is a kind of organics, and should be stored in the dry and cool environment.

The physical properties of Benzeneacetonitrile, 4-(pentyloxy)- are as following: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.171; (4)ACD/LogD (pH 7.4): 3.171; (5)ACD/BCF (pH 5.5): 151.366; (6)ACD/BCF (pH 7.4): 151.366; (7)ACD/KOC (pH 5.5): 1264.949; (8)ACD/KOC (pH 7.4): 1264.949; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 60.926 cm3; (15)Molar Volume: 205.663 cm3; (16)Polarizability: 24.153×10-24cm3; (17)Surface Tension: 37.217 dyne/cm; (18)Density: 0.988 g/cm3; (19)Flash Point: 138.439 °C; (20)Enthalpy of Vaporization: 57.04 kJ/mol; (21)Boiling Point: 328.041 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCCCOc1ccc(cc1)CC#N
(2)InChI: InChI=1/C13H17NO/c1-2-3-4-11-15-13-7-5-12(6-8-13)9-10-14/h5-8H,2-4,9,11H2,1H3
(3)InChIKey: ISTXQYXAYXMCHS-UHFFFAOYAU