4-METHYLBENZOTHIOPHENE
- Iupac Name：4-methyl-1-benzothiophene
- CAS No.: 14315-11-8
- Molecular Weight：148.22
- Modify Date.: 2022-12-13 13:16
1. Names and Identifiers
- 1.1 Name
- 4-METHYLBENZOTHIOPHENE
- 1.2 Synonyms
4-Methyl-1-benzothiophene 4-Methylbenzo[b]thiophene 4-METHYLBENZOTHIOPHENE 4-METHYLBENZOTHIOPHENE ISO 9001：2015 REACH Benzo[b]thiophene, 4-methyl-
- 1.3 CAS No.
- 14315-11-8
- 1.4 CID
- 84345
- 1.5 Molecular Formula
- C9H8S (isomer)
- 1.6 Inchi
- InChI=1S/C9H8S/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6H,1H3
- 1.7 InChIkey
- RPKWIZPGQZKQKY-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1=C2C=CSC2=CC=C1
- 1.9 Isomers Smiles
- CC1=C2C=CSC2=CC=C1
2. Properties
- 2.1 Density
- 1.146±0.06 g/cm3(Predicted)
- 2.1 Melting point
- -6--4 °C
- 2.1 Boiling point
- 55-57 °C(Press: 3 Torr)
- 2.1 Refractive index
- 1.652
- 2.1 Flash Point
- 72.4°C
- 2.1 PSA
- 0
- 2.1 logP
- 4.84 (Predicted)
- 2.1 Solubility
- Very 微溶 (0.28 g/L) (25 oC),
- 2.2 Appearance
- Not Available
- 2.3 StorageTemp
- Keep in dark place,Sealed in dry,Room Temperature
3. 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
4. Synthesis Route
14315-11-8Total: 5 Synthesis Route
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Literatures:
Allen, Daniel; Callaghan, Owen; Cordier, Frederic L.; Dobson, David R.; Harris, John R.; Hotten, Terry M.; Owton, W. Martin; Rathmell, Richard E.; Wood, Virginia A.
Tetrahedron Letters, 2004 , vol. 45, # 52 p. 9645 - 9647
Yield: ~99%
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6. Computational chemical data
- Molecular Weight: 148.22g/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: AAADccBwAABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAAGAQAAAAADACEWACyAcAAAAiEAiBCAAADAIAgCBBIiBgAAIgIICKgERCAIAAggAAoiAcAgIAOgAAAgAAUAAAAAAEAACgAAAAAAAAAAA==
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8. Realated Product Infomation
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