2-Acetylthiophene
- Iupac Name：1-thiophen-2-ylethanone
- CAS No.: 88-15-3
- Molecular Weight：126.17624
- Modify Date.: 2022-11-29 04:33
- Introduction: 2-Acetylthiophene occurs naturally in kohlrabi. It has a sulfurous nutty hazelnut odor. It can be used as a food additive. It is also used as an intermediate to produce drugs, such as Tiamonium Iodide, Suprofan, Stepronin, Tenonitrozole, Namirotene, etc.
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1. Names and Identifiers
- 1.1 Name
- 2-Acetylthiophene
- 1.2 Synonyms
1-(2-Thienyl)-1-ethanone 1-(2-THIENYL)ETHAN-1-ONE 1-(2-Thienyl)ethanone 1-(Thiophen-2-yl)ethan-1-one 1-(Thiophen-2-yl)ethanone 1-(Thiophene-2-yl)ethanone 2-(Acetyl)thiofuran 2-Acetothienone 2-ACETOTHIOPHENE 2-ACETYLTHIOLE 2-Thienyl methyl ketone AKOS 91936 AKOS BBS-00000940 Ethanone, 1-(2-thienyl)- Ketone, methyl 2-thienyl LABOTEST-BB LT01593557 METHYL 2-THIENYL KETONE NSC 2345 Thiophen-2-yl methyl ketone α-Acetylthiophene
- 1.3 CAS No.
- 88-15-3
- 1.4 CID
- 6920
- 1.5 EINECS(EC#)
- 201-804-6
- 1.6 Molecular Formula
- C6H6OS (isomer)
- 1.7 Inchi
- InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
- 1.8 InChkey
- WYJOVVXUZNRJQY-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC(=O)C1=CC=CS1
- 1.10 Isomers Smiles
- CC(=O)C1=CC=CS1
2. Properties
- 2.1 Density
- 1.16
- 2.1 Melting point
- 10-11℃
- 2.1 Boiling point
- 214℃
- 2.1 Refractive index
- 1.564-1.568
- 2.1 Flash Point
- 91℃
- 2.1 Precise Quality
- 126.01400
- 2.1 PSA
- 45.31000
- 2.1 logP
- 1.95070
- 2.1 Solubility
- 14g/l
- 2.2 Appearance
- Liquid
- 2.3 Storage
- Light Sensitive. Ambient temperatures.
- 2.4 Chemical Properties
- clear colorless to slightly yellow liquid
- 2.5 Color/Form
- Powder
- 2.6 Water Solubility
- H2O: 14 mg/mL at 30 °C
- 2.7 Stability
- Stable under normal temperatures and pressures.
- 2.8 StorageTemp
- Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Use and Manufacturing
- 3.1 Purification Methods
- Fractionally distil the thiophene through a 12-plate column, and fraction b 77o/4mm is collected. Also wet the acetylthiophene in order to remove and free thiophene which forms an azeotrope with H2O, b 68o. Store it in a brown bottle, and the clear colourless liquid remains thus for extended periods. [Kosak & Hartough Org Synth Coll Vol III 14 1955, Hartough & Kosak J Am Chem Soc 69 3093 1947.] The red 4-nitrophenylhydrazone crystallises from EtOH with m 181-182o. [Beilstein 17/9 V 387.] 2-Acetylthiophene Preparation Products And Raw materials Raw materials
4. Safety and Handling
- 4.1 Hazard Codes
- T
- 4.1 Risk Statements
- R23/24/25
- 4.1 Safety Statements
- S28;S36/37/39;S38;S45
- 4.1 Packing Group
- II
- 4.1 Hazard Class
- 6.1
- 4.1 Hazard Declaration
- H300-H311-H331
- 4.1 RIDADR
- 50kgs
- 4.1 Safety Profile
- Poison by intraperitoneal route. A flammable liquid. When heated to decomposition emits toxic fumes of SOx,.
- 4.2 Caution Statement
- P261-P264-P280-P301 + P310-P311
- 4.2 WGK Germany
- 3
- 4.2 RTECS
- OB6300000
- 4.2 Sensitive
- Light Sensitive
- 4.3 Toxicity
- LD50 orally in Rabbit: 25 - 200 mg/kg LD50 dermal Rat 370 mg/kg
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Acute toxicity - Dermal, Category 4
Acute toxicity - Inhalation, Category 4
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed H312 Harmful in contact with skin H332 Harmful if inhaled |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
88-15-3Total: 9 Synthesis Route
8. Other Information
- 8.0 Mesh Entry Terms
- 2-acetylthiophene
- 8.1 Manufacturing Info
- Ethanone, 1-(2-thienyl)-: ACTIVE
- 8.2 Use Classification
- Food additives -> Flavoring Agents
- 8.3 Usage
- 2-Acetylthiophene is used as an intermediate in the manufacturing of drugs like Tiamonium Iodide, Suprofan, Stepronin, Tenonitrozole, Namirotene, etc.
9. Computational chemical data
- Molecular Weight: 126.17624g/mol
- Molecular Formula: C6H6OS
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 126.01393598
- Monoisotopic Mass: 126.01393598
- Complexity: 101
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 45.3
- Heavy Atom Count: 8
- 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: AAADcYBgIABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAACASE0ACyAYAAAAiMAKBSAAADAIAkCBBIiBkAAMgIIDKgFRCAAQAggAAoiYcIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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