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2-PHENYLTHIOPHENE
- Iupac Name：2-phenylthiophene
- CAS No.: 825-55-8
- Molecular Weight：160.23600
- Modify Date.: 2022-11-29 04:49
- Introduction:
2-PHENYLTHIOPHENE, with the chemical formula C10H8S and CAS registry number 825-55-8, is a compound known for its aromatic properties and sulfur-containing structure. This organic compound is commonly used in the synthesis of various pharmaceuticals and agrochemicals due to its ability to act as a building block for more complex molecules. 2-PHENYLTHIOPHENE exhibits a yellowish color and is often used as a dye or pigment in the production of plastics, textiles, and other materials. It is also utilized in the field of organic electronics, where it serves as a component in the fabrication of organic light-emitting diodes (OLEDs) and organic photovoltaic cells. Furthermore, 2-PHENYLTHIOPHENE has been studied for its potential biological activities, including antimicrobial and anticancer properties. Overall, this compound plays a significant role in various industries and scientific research, contributing to advancements in materials science, pharmaceutical development, and organic chemistry.
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1. Names and Identifiers
- 1.1 Name
- 2-PHENYLTHIOPHENE
- 1.2 Synonyms
Thiophene, 2-phenyl-
- 1.3 CAS No.
- 825-55-8
- 1.4 CID
- 69999
- 1.5 Molecular Formula
- C10H8S (isomer)
- 1.6 Inchi
- InChI=1S/C10H8S/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-8H
- 1.7 InChIkey
- PJRGDKFLFAYRBV-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC=C(C=C1)C2=CC=CS2
- 1.9 Isomers Smiles
- C1=CC=C(C=C1)C2=CC=CS2
2. Properties
- 2.1 Density
- 1.111 g/cm3
- 2.1 Melting point
- 34-36°C(lit.)
- 2.1 Boiling point
- 256°C(lit.)
- 2.1 Refractive index
- 1.598
- 2.1 Flash Point
- 109 °C
- 2.1 Precise Quality
- 160.03500
- 2.1 PSA
- 28.24000
- 2.1 logP
- 3.41510
- 2.1 Appearance
- White to light beige Crystalline Low Melting Mass
- 2.2 Storage
- Keep Cold.
- 2.3 Chemical Properties
- white to light beige crystalline low melting mass
- 2.4 Color/Form
- White to light beige
- 2.5 StorageTemp
- Refrigerator (+4°C)
3. Safety and Handling
- 3.1 Hazard Codes
- Xn
- 3.1 Risk Statements
- R20/21/22
- 3.1 Safety Statements
- S36/37
- 3.1 RIDADR
- NONH for all modes of transport
- 3.1 WGK Germany
- 3
4. Synthesis Route
825-55-8Total: 111 Synthesis Route
6. Computational chemical data
- Molecular Weight: 160.23600g/mol
- Molecular Formula: C10H8S
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 160.03467143
- Monoisotopic Mass: 160.03467143
- Complexity: 116
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 28.2
- Heavy Atom Count: 11
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBwAABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAGAQAAAAADACEWACwAYAAAAiEAiBCAAADAIAgCBBIiBgAAIgIICKgERCAIAAggAAoiAcAgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Question & Answer
-
Background and Overview[1] 2-PHENYLTHIOPHENE is an organic intermediate used for the preparation of 3-(thiophen-2-yl)cyclohex-2-enone derivatives. Thiophene is an important aromatic heterocyclic compo..
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