The Benzonitrile,4-(trans-5-pentyl-1,3-dioxan-2-yl)-, with the CAS registry number 74240-66-7, has the systematic name of 4-(trans-5-pentyl-1,3-dioxan-2-yl)benzonitrile. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C16H21NO2.
The characteristics of Benzonitrile,4-(trans-5-pentyl-1,3-dioxan-2-yl)- are as followings: (1)ACD/LogP: 3.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.96; (4)ACD/LogD (pH 7.4): 3.96; (5)ACD/BCF (pH 5.5): 605.12; (6)ACD/BCF (pH 7.4): 605.12; (7)ACD/KOC (pH 5.5): 3410.7; (8)ACD/KOC (pH 7.4): 3410.7; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 42.25 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 74.38 cm3; (15)Molar Volume: 242.3 cm3; (16)Polarizability: 29.48×10-24cm3; (17)Surface Tension: 42.5 dyne/cm; (18)Density: 1.07 g/cm3; (19)Flash Point: 134.9 °C; (20)Enthalpy of Vaporization: 64.28 kJ/mol; (21)Boiling Point: 393 °C at 760 mmHg; (22)Vapour Pressure: 2.2E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1ccc(cc1)[C@H]2OC[C@@H](CO2)CCCCC
(2)InChI: InChI=1/C16H21NO2/c1-2-3-4-5-14-11-18-16(19-12-14)15-8-6-13(10-17)7-9-15/h6-9,14,16H,2-5,11-12H2,1H3/t14-,16-
(3)InChIKey: SSXIKUCDZOQOKB-KOMQPUFPBP
About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia
Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog
©2008 LookChem.com,License: ICP
NO.:Zhejiang16009103
complaints:service@lookchem.com Desktop View