5-Methylthianaphthene
- Iupac Name：5-methyl-1-benzothiophene
- CAS No.: 14315-14-1
- Molecular Weight：148.223
- Modify Date.: 2024-02-18 04:44
- Introduction:
5-Methylthianaphthene, with the chemical formula C12H10S and CAS registry number 14315-14-1, is a compound known for its aromatic properties. This yellowish liquid, also referred to as 5-Methylbenzo[b]thiophene, is characterized by its methyl and thiophene functional groups. It is commonly used as a building block in the synthesis of various organic compounds, including pharmaceuticals and agrochemicals. 5-Methylthianaphthene exhibits a strong odor and is flammable. It is important to handle this compound with caution due to its potential health hazards. Further research is being conducted to explore its potential applications in different industries.
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1. Names and Identifiers
- 1.1 Name
- 5-Methylthianaphthene
- 1.2 Synonyms
2(3H)-Benzothiazolone, 3a,7a-dihydro-3-methyl- 3-Methyl-3a,7a-dihydro-1,3-benzothiazol-2(3H)-one 5-METHYL-1-BENZOTHIOPHENE 5-METHYLBENZO[B]THIOPHENE 5-METHYLBENZOTHIOPHENE Benzo[b]thiophene, 5-methyl- Benzothiophene, 5-mehyl BUTTPARK 33\04-62 EINECS 238-256-2 MFCD00052509
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- 1.3 CAS No.
- 14315-14-1
- 1.4 CID
- 84346
- 1.5 EINECS(EC#)
- 238-256-2
- 1.6 Molecular Formula
- C9H8S (isomer)
- 1.7 Inchi
- InChI=1S/C9H8S/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6H,1H3
- 1.8 InChIkey
- DOHZWDWNQFZIKH-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC1=CC2=C(C=C1)SC=C2
- 1.10 Isomers Smiles
- CC1=CC2=C(C=C1)SC=C2
2. Properties
- 2.1 Density
- 1.11
- 2.1 Melting point
- 35-36℃
- 2.1 Boiling point
- 71-73℃(0.6 torr)
- 2.1 Refractive index
- 1.607 (22 C)
- 2.1 Flash Point
- 72.4 °C
- 2.1 Precise Quality
- 148.03500
- 2.1 PSA
- 28.24000
- 2.1 logP
- 3.20970
- 2.1 Λmax
- 303nm(Hexane)(lit.)
- 2.2 Appearance
- White Low Melting Mass
- 2.3 Storage
- Ambient temperatures.
- 2.4 Chemical Properties
- white low melting mass 5-Methylthianaphthene Preparation Products And Raw materials Raw materials
- 2.5 Color/Form
- White
- 2.6 Water Solubility
- Insoluble in water.
- 2.7 StorageTemp
- Sealed in dry,2-8°C
3. Safety and Handling
- 3.1 Hazard Codes
- Xn
- 3.1 Risk Statements
- R22;R36/37/38
- 3.1 Safety Statements
- S22;S26;S36/37/39
- 3.1 Hazard Declaration
- H302
- 3.1 Caution Statement
- P264, P270, P301+P312, P330, P501
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
14315-14-1Total: 13 Synthesis Route
8. Other Information
- 8.0 BRN
- 109866
- 8.1 Chemical Properties
- white low melting mass
- 8.2 Usage
- 5-Methylbenzo[b]thiophene is useful in substituted thiophene for proteomics research.
9. Computational chemical data
- Molecular Weight: 148.223g/mol
- Molecular Formula: C9H8S
- Compound Is Canonicalized: True
- XLogP3-AA: 3.3
- Exact Mass: 148.03467143
- Monoisotopic Mass: 148.03467143
- Complexity: 122
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 28.2
- Heavy Atom Count: 10
- 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: AAADccBwAABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAAGAQAAAAADACEWACyAcAAAAiEAiBCAAADAIAgCBBIiBgAAIgIICKgERCAIAAggAAoiAcAgMAOEAACAAAEAAAgAAQAAAgAAAAAAAAAAA==
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