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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 | 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)-; |
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