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Benzonitrile,4-(trans-5-pentyl-1,3-dioxan-2-yl)-

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Name

Benzonitrile,4-(trans-5-pentyl-1,3-dioxan-2-yl)-

EINECS N/A
CAS No. 74240-66-7 Density 1.07 g/cm3
PSA 42.25000 LogP 3.80018
Solubility N/A Melting Point N/A
Formula C16H21NO2 Boiling Point 393 °C at 760 mmHg
Molecular Weight 259.34 Flash Point 134.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 74240-66-7 (TRANS-4-(5-PENTYL-1,3-DIOXAN-2-YL)BENZONITRILE) Hazard Symbols N/A
Synonyms

Benzonitrile,4-(5-pentyl-1,3-dioxan-2-yl)-, trans-;trans-2-(4-Cyanophenyl)-5-pentyl-1,3-dioxane;trans-4-(5-Pentyl-1,3-dioxan-2-yl)benzonitrile;4-(trans-5-pentyl-1,3-dioxan-2-yl)benzonitrile;benzonitrile, 4-(trans-5-pentyl-1,3-dioxan-2-yl)-;

 

Benzonitrile,4-(trans-5-pentyl-1,3-dioxan-2-yl)- Specification

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

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