74800-62-7

Basic information

• Product Name: TRANS-4-(5-PENTYL-1,3-DIOXAN-2-YL)BENZONITRILE
• Synonyms: LABOTEST-BB LT00080429;2-(4-CYANOPHENYL)-5-N-PENTYL-1,3-DIOXANE;PDX-5;TRANS-2-(4-CYANOPHENYL)-5-N-PENTYL-1,3-DIOXANE;TRANS-4-(5-PENTYL-1,3-DIOXAN-2-YL)BENZONITRILE;4-5-(Pentyl-1,3-dioxane-2-yl)benzonitrile;2-(4-Cyanophenyl)-5-n-pentyl-1,3-dioxine;4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile
• CAS NO: 74800-62-7
• Molecular Formula: C₁₆H₂₁NO₂
• Molecular Weight: 259.34
• EINECS: 278-001-2
• Mol File: 74800-62-7.mol
• Article Data: 1

Chemical Properties

• Melting Point: 56-58°C
• Boiling Point: 393 °C at 760 mmHg
• Flash Point: 134.9 °C
• Appearance: /
• Density: 1.07 g/cm³
• Vapor Pressure: 2.2E-06mmHg at 25°C
• Refractive Index: 1.526
• CAS DataBase Reference: TRANS-4-(5-PENTYL-1,3-DIOXAN-2-YL)BENZONITRILE(CAS DataBase Reference)
• NIST Chemistry Reference: TRANS-4-(5-PENTYL-1,3-DIOXAN-2-YL)BENZONITRILE(74800-62-7)
• EPA Substance Registry System: TRANS-4-(5-PENTYL-1,3-DIOXAN-2-YL)BENZONITRILE(74800-62-7)

Safety Data

• Statements: 20/21/22
• Safety Statements: 22-36/37/39
• RIDADR: 3276
• HazardClass: 6.1
• PackingGroup: III
• Hazardous Substances Data: 74800-62-7(Hazardous Substances Data)

Usage

Description

TRANS-4-(5-PENTYL-1,3-DIOXAN-2-YL)BENZONITRILE is a chemical compound characterized by the molecular formula C18H25NO. It is a benzonitrile derivative featuring a dioxane ring and a pentyl side chain, which endows it with unique structural and chemical properties. TRANS-4-(5-PENTYL-1,3-DIOXAN-2-YL)BENZONITRILE is recognized for its role in organic synthesis and pharmaceutical research, where it serves as a versatile building block for constructing more complex molecules. Its potential extends to various fields, including agrochemicals and materials science, due to its adaptability and the capacity for modification to suit specific applications.

Uses

Used in Organic Synthesis:
TRANS-4-(5-PENTYL-1,3-DIOXAN-2-YL)BENZONITRILE is utilized as a key intermediate in organic synthesis for the creation of a variety of complex organic molecules. Its unique structure allows for multiple points of chemical modification, facilitating the synthesis of new compounds with tailored properties.
Used in Pharmaceutical Research:
In the pharmaceutical industry, TRANS-4-(5-PENTYL-1,3-DIOXAN-2-YL)BENZONITRILE is employed as a building block for the development of novel drugs. Its chemical properties and structural features make it a promising candidate for the design of new therapeutic agents, potentially leading to advancements in medicinal chemistry.
Used in Agrochemicals:
TRANS-4-(5-PENTYL-1,3-DIOXAN-2-YL)BENZONITRILE may find applications in the agrochemical sector, where its chemical versatility can be leveraged to develop new pesticides, herbicides, or other agricultural chemicals. Its adaptability allows for the customization of its properties to target specific pests or weeds effectively.
Used in Materials Science:
In the field of materials science, TRANS-4-(5-PENTYL-1,3-DIOXAN-2-YL)BENZONITRILE has potential uses in the development of new materials with specific properties. Its ability to be modified for particular purposes makes it a valuable component in the creation of innovative materials with applications in various industries.

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

Relevant articles and documents

5-Substituted-2-(4-cyanophenyl)-1,3,-dioxanes

Compounds of the formula: STR1 wherein R is an alkyl, alkoxy, aryl, aryloxy, arylester, carboxy or ester derived from carboxy are used as liquid crystal materials in electro-optical displays. A typical embodiment is 5-butyl-2-(4-cyanophenyl)-1,3-dioxane which has a very low threshold voltage in nematic displays. On rubbed indium oxide surfaces the threshold voltage was 0.6 V using predominately the trans isomer. It was nematic over the range 32.2° C. to 34.6° C.