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CAS No.: | 50690-55-6 |
---|---|
Name: | [p-(Pentyloxy)phenyl]acetonitrile |
Article Data: | 5 |
Molecular Structure: | |
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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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