3-PHENYLTHIOPHENE
- Iupac Name：3-phenylthiophene
- CAS No.: 2404-87-7
- Molecular Weight：160.24
- Modify Date.: 2023-11-05 11:00
- Introduction:
3-PHENYLTHIOPHENE, with the chemical formula C10H8S and CAS registry number 2404-87-7, 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. 3-PHENYLTHIOPHENE exhibits a yellowish color and is typically found as a solid at room temperature. It is important to note that this compound may have potential hazards associated with its handling and use, and proper safety precautions should be followed. Overall, 3-PHENYLTHIOPHENE plays a crucial role in the field of organic chemistry, serving as a valuable tool for the development of new compounds with diverse applications.
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1. Names and Identifiers
- 1.1 Name
- 3-PHENYLTHIOPHENE
- 1.2 Synonyms
3-Phenylthiophene> N-[9-chloro-2-(2-furanyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylacetamide NSC 229334 Phenylthiophene Thiophene, 3-phenyl-
- 1.3 CAS No.
- 2404-87-7
- 1.4 CID
- 75473
- 1.5 EINECS(EC#)
- 219-297-5
- 1.6 Molecular Formula
- C10H8S (isomer)
- 1.7 Inchi
- InChI=1S/C10H8S/c1-2-4-9(5-3-1)10-6-7-11-8-10/h1-8H
- 1.8 InChIkey
- ZDQZVKVIYAPRON-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- S1C=CC(=C1)C1=CC=CC=C1
- 1.10 Isomers Smiles
- C1=CC=C(C=C1)C2=CSC=C2
2. Properties
- 2.1 Density
- 1.111
- 2.1 Melting point
- 90-93 °C (lit.)
- 2.1 Boiling point
- 256 °C
- 2.1 Refractive index
- 1.598
- 2.1 Flash Point
- 65.5 °C
- 2.1 Precise Quality
- 160.03500
- 2.1 PSA
- 28.24000
- 2.1 logP
- 3.41510
- 2.1 Appearance
- Not Available
- 2.2 Storage
- 2-8°C
- 2.3 Color/Form
- White to Almost white
- 2.4 StorageTemp
- 2-8°C
3. Safety and Handling
- 3.1 RIDADR
- NONH for all modes of transport
- 3.1 WGK Germany
- 3
- 3.1 Safety
-
Safety Information of 3-Phenylthiophene (2404-87-7):
WGK Germany: 3
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
6. Synthesis Route
2404-87-7Total: 71 Synthesis Route
8. Other Information
- 8.0 Uses
- Conducting polymer precursor.
- 8.1 Synthesis Reference(s)
- The Journal of Organic Chemistry, 33, p. 2902, 1968 DOI: 10.1021/jo01271a064
9. Computational chemical data
- Molecular Weight: 160.24g/mol
- Molecular Formula: C10H8S
- Compound Is Canonicalized: True
- XLogP3-AA: 3.2
- 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: AAADccBwAABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAGAQAAAAADACEWACwAYAAAAiEAiBCAAADAIAgCBBIiBgAAIgIICKgERCAIAAggAAoiAcAgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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