Thianaphthene
- Iupac Name：1-benzothiophene
- CAS No.: 95-15-8
- Molecular Weight：134.19824
- Modify Date.: 2022-11-29 05:51
- Introduction: Benzo[b]thiophene has application in organic as well as pharmaceutical industry as a component in the synthesis of Raloxifene, a breast cancer therapeutic, or hydrodesulfurization reactions.
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1. Names and Identifiers
- 1.1 Name
- Thianaphthene
- 1.2 Synonyms
1-Benzothiophene 1-Thiaindene 2,3-BENZOTHIOPHENE BBT BENZO[B]THIOPHENE BENZO2,3THIOPHENE benzothiofuran Benzothiophen BENZOTHIOPHENE BZT EINECS 202-395-7 MFCD00005864 Thianaphtene thianaphthalene Thianaphthen Thianapthene Thionaphthen THIONAPHTHENE UNII-073790YQ2G
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- 1.3 CAS No.
- 95-15-8
- 1.4 CID
- 7221
- 1.5 EINECS(EC#)
- 202-395-7
- 1.6 Molecular Formula
- C8H6S (isomer)
- 1.7 Inchi
- InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
- 1.8 InChIkey
- FCEHBMOGCRZNNI-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=CC=C2C(=C1)C=CS2
- 1.10 Isomers Smiles
- C1=CC=C2C(=C1)C=CS2
2. Properties
- 2.1 Density
- 1.149
- 2.1 Melting point
- 28-32℃
- 2.1 Boiling point
- 221-222℃
- 2.1 Refractive index
- 1.6374 (37 C)
- 2.1 Flash Point
- 62 °C
- 2.1 Precise Quality
- 134.01900
- 2.1 PSA
- 28.24000
- 2.1 logP
- 2.90130
- 2.1 Solubility
- 0.13g/l
- 2.2 Appearance
- White to pink or yellow Crystalline Solid
- 2.3 Storage
- Ambient temperatures.
- 2.4 Chemical Properties
- WHITE TO RED CRYSTALLINE LOW MELTING SOLID
- 2.5 Color/Form
- White to pink or yellow
- 2.6 Water Solubility
- H2O: insoluble
- 2.7 StorageTemp
- Store below +30°C.
3. Use and Manufacturing
- 3.1 Purification Methods
- 1-Benzothiophene has the odour of naphthalene. If the IR spectrum is not very good, then suspend it in a faintly alkaline aqueous solution and steam distil it. Extract the distillate with Et2O, dry the extract (CaCl2), filter, evaporate the solvent and fractionate the residue. The distillate sets solid. The sulfoxide has m 142o, the picrate has m 148-149o (yellow crystals from EtOH) and the styphnate has m 136-137o. [Hansch & Lindwall J Org Chem 10, 381 1945, Meyer & Meyer Chem Ber 52B 1249 1919, Weisgerber & Kruber 53 1551 1920, Iddon & Scrowston Adv Heterocycl Chem 11 177 1970, Beilstein 17/2 V 6.] Thianaphthene Preparation Products And Raw materials Raw materials
- 3.2 Usage
- Benzo[b]thiophene has application in organic as well as pharmaceutical industry as a component in the synthesis of Raloxifene, a breast cancer therapeutic, or hydrodesulfurization reactions.
4. Safety and Handling
- 4.1 Hazard Codes
- Xn
- 4.1 Risk Statements
- R22
- 4.1 Safety Statements
- 22-24/25-36-26
- 4.1 Packing Group
- III
- 4.1 Hazard Class
- 9
- 4.1 Hazard Declaration
- H302
- 4.1 RIDADR
- UN3077
- 4.1 Caution Statement
- P264, P270, P273, P301+P312, P330, P391, P501
- 4.1 WGK Germany
- 3
- 4.1 Safety
-
Hazard Codes:?
Xn,?
Xi
Risk Statements: 22-36/37/38-20/21/22?
R22:Harmful if swallowed.?
R36/37/38:Irritating to eyes, respiratory system and skin.?
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 22-24/25-36-26?
S22:Do not breathe dust.?
S24/25:Avoid contact with skin and eyes.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.
RIDADR: UN3077
WGK Germany: 3
Hazard Note: Irritant
HazardClass: 9
PackingGroup: III
HS Code: 29349990
- 4.2 Specification
-
?Thianaphthene (CAS NO.95-15-8) is also named as 1-Benzothiophene ; 1-Thiaindene ; 2,3-Benzothiophene ; AI3-15523 ; Benzothiofuran ; Benzothiophen ;?NSC 47196 ; Thianaphtene ; Thianaphthen?.?Thianaphthene (CAS NO.95-15-8) is white to red crystalline low melting solid.
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |   |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed H411 Toxic to aquatic life with long lasting effects |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P273 Avoid release to the environment. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P391 Collect spillage. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
95-15-8Total: 114 Synthesis Route
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Literatures:
Deryagina, E. N.; Korchevin, N. A.; Sukhomazova, E. N.; Russavskaya, N. V.; Voronkov, M. G. Russian Journal of Organic Chemistry, 1993 , vol. 29, # 11.2 p. 1863 - 1867 Zhurnal Organicheskoi Khimii, 1993 , vol. 29, # 11 p. 2246 - 2250
Yield: null
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9. Other Information
- 9.0 Usage
- Benzo[b]thiophene is used in the preparation of 2-thianapthenylphenyllithium, via metalation by n-butyllithium. It is used in organic as well as pharmaceutical industry as a component in the synthesis of raloxifene, a breast cancer therapeutic, or hydrodesulfurization reactions.
- 9.1 Merck
- 14,9303
- 9.2 BRN
- 80580
- 9.3 Chemical Properties
- WHITE TO RED CRYSTALLINE LOW MELTING SOLID
- 9.4 Uses
- Benzo[b]thiophene has application in organic as well as pharmaceutical industry as a component in the synthesis of Raloxifene, a breast cancer therapeutic, or hydrodesulfurization reactions.
- 9.5 Uses
- manufacture of pharmaceuticals, thioindigo.
- 9.6 Uses
-
Thianaphthene may be used in the preparation of 2-thianapthenylphenyllithium, via metalation by n-butyllithium.
- 9.7 Mobility
- 3.02e+03 L/kg
- 9.8 Biological Half Life
- 25.00 Days
- 9.9 Mesh Entry Terms
- benzo(b)thiophene
- 9.10 Manufacturing Info
- Benzo[b]thiophene: ACTIVE
10. Computational chemical data
- Molecular Weight: 134.19824g/mol
- Molecular Formula: C8H6S
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 134.01902136
- Monoisotopic Mass: 134.01902136
- Complexity: 101
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 28.2
- Heavy Atom Count: 9
- 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: AAADcYBwAABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAAGAQAAAAADACEWACwAcAAAAiEAiBCAAADAIAgCBBIiBgAAIgIICKgERCAIAAggAAoiAcAgIAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==
11. Question & Answer
-
Introduction Thianaphthene, also known as benzothiophene, is a significant organic compound in the field of chemistry, particularly recognized for its presence in coal tar and crude oil. With the chem..
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Thianaphthene is an important pharmaceutical intermediate that can be used as an HIV-1 reverse transcriptase inhibitor, antidepressant, and microtubule protein polymerization inhibitor. Several synthe..
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Thianaphthene (molecular formula: C8H6S), also known as thianaphthene, is a bicyclic aromatic heterocyclic compound formed by the fusion of a benzene ring and a thiophene ring. Properties Thianaphthen..
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Title: "What is Benzothiophene and How is it Synthesized?" Benzothiophene: A Unique Fusion of Benzene and Thiophene Rings Benzothiophene is a fascinating compound formed by the fusion of a benzene rin..
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