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74800-54-7

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Basic Information
CAS No.: 74800-54-7
Name: trans-2-(4-Cyanophenyl)-5-N-butyl-1,3-dioxane
Molecular Structure:
Molecular Structure of 74800-54-7 (trans-2-(4-Cyanophenyl)-5-N-butyl-1,3-dioxane)
Formula: C15H19NO2
Molecular Weight: 245.31686
Synonyms: trans-4-(5-Butyl-1,3-dioxan-2-yl)benzonitrile;4-(5-Butyl-1,3-dioxan-2-yl)benzonitrile;Benzonitrile, 4-(5-butyl-1,3-dioxan-2-yl)-;
EINECS: 278-000-7
Density: 1.08 g/cm3
Boiling Point: 379.7 °C at 760 mmHg
Flash Point: 133.8 °C
Appearance: white or light yellow powder
PSA: 42.25000
LogP: 3.41008
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Specification

The IUPAC name of trans-2-(4-Cyanophenyl)-5-N-butyl-1,3-dioxane is 4-(5-butyl-1,3-dioxan-2-yl)benzonitrile. With the CAS registry number 74800-54-7, it is also named as Benzonitrile, 4-(5-butyl-1,3-dioxan-2-yl)-. The product is white or light yellow powder, which should be stored in in sealed containers in a cool, dry place away from oxidizing agents. In addition, its molecular formula is C15H19NO2 and molecular weight is 245.31686.

The other characteristics of trans-2-(4-Cyanophenyl)-5-N-butyl-1,3-dioxane can be summarized as: (1)EINECS: 278-000-7; (2)ACD/LogP: 3.43; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.43; (5)ACD/LogD (pH 7.4): 3.43; (6)ACD/BCF (pH 5.5): 238.79; (7)ACD/BCF (pH 7.4): 238.79; (8)ACD/KOC (pH 5.5): 1753.03; (9)ACD/KOC (pH 7.4): 1753.03; (10)#H bond acceptors: 3; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 4; (13)Polar Surface Area: 42.25 Å2; (14)Index of Refraction: 1.529; (15)Molar Refractivity: 69.75 cm3; (16)Molar Volume: 226 cm3; (17)Polarizability: 27.65×10-24cm3; (18)Surface Tension: 43 dyne/cm; (19)Density: 1.08 g/cm3; (20)Flash Point: 133.8 °C; (21)Enthalpy of Vaporization: 62.77 kJ/mol; (22)Boiling Point: 379.7 °C at 760 mmHg; (23)Vapour Pressure: 5.76E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: N#Cc1ccc(cc1)C2OCC(CO2)CCCC
(2)InChI: InChI=1/C15H19NO2/c1-2-3-4-13-10-17-15(18-11-13)14-7-5-12(9-16)6-8-14/h5-8,13,15H,2-4,10-11H2,1H3
(3)InChIKey: ZCZHIMLDHBRGMF-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C15H19NO2/c1-2-3-4-13-10-17-15(18-11-13)14-7-5-12(9-16)6-8-14/h5-8,13,15H,2-4,10-11H2,1H3
(5)Std. InChIKey: ZCZHIMLDHBRGMF-UHFFFAOYSA-N