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Basic Information
CAS No.: 74240-64-5
Name: TRANS-4-(5-PROPYL-1,3-DIOXAN-2-YL)BENZONITRILE
Molecular Structure:
Molecular Structure of 74240-64-5 (TRANS-4-(5-PROPYL-1,3-DIOXAN-2-YL)BENZONITRILE)
Formula: C14H17NO2
Molecular Weight: 231.29
Synonyms: Benzonitrile,4-(5-propyl-1,3-dioxan-2-yl)-, trans-;trans-4-(5-Propyl-1,3-dioxan-2-yl)benzonitrile;
EINECS: 277-786-9
Density: 1.1 g/cm3
Boiling Point: 366.3 °C at 760 mmHg
Flash Point: 132.7 °C
PSA: 42.25000
LogP: 3.01998
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Specification

The IUPAC name of Benzonitrile,4-(trans-5-propyl-1,3-dioxan-2-yl)- is 4-(5-propyl-1,3-dioxan-2-yl)benzonitrile. With the CAS registry number 74240-64-5, it is also named as trans-4-(5-Propyl-1,3-dioxan-2-yl)benzonitrile. The product's classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. In addition, its molecular formula is C14H17NO2 and molecular weight is 231.29.

The other characteristics of Benzonitrile,4-(trans-5-propyl-1,3-dioxan-2-yl)- can be summarized as: (1)EINECS: 277-786-9; (2)ACD/LogP: 2.90; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.9; (5)ACD/LogD (pH 7.4): 2.9; (6)ACD/BCF (pH 5.5): 94.23; (7)ACD/BCF (pH 7.4): 94.23; (8)ACD/KOC (pH 5.5): 901.02; (9)ACD/KOC (pH 7.4): 901.02; (10)#H bond acceptors: 3; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 3; (13)Polar Surface Area: 42.25 Å2; (14)Index of Refraction: 1.533; (15)Molar Refractivity: 65.12 cm3; (16)Molar Volume: 209.7 cm3; (17)Polarizability: 25.81×10-24cm3; (18)Surface Tension: 43.5 dyne/cm; (19)Density: 1.1 g/cm3; (20)Flash Point: 132.7 °C; (21)Enthalpy of Vaporization: 61.27 kJ/mol; (22)Boiling Point: 366.3 °C at 760 mmHg; (23)Vapour Pressure: 1.48E-05 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: N#Cc1ccc(cc1)C2OCC(CO2)CCC
(2)InChI: InChI=1/C14H17NO2/c1-2-3-12-9-16-14(17-10-12)13-6-4-11(8-15)5-7-13/h4-7,12,14H,2-3,9-10H2,1H3
(3)InChIKey: GQPFCPRCGONDNN-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C14H17NO2/c1-2-3-12-9-16-14(17-10-12)13-6-4-11(8-15)5-7-13/h4-7,12,14H,2-3,9-10H2,1H3
(5)Std. InChIKey: GQPFCPRCGONDNN-UHFFFAOYSA-N