5-CHLOROTHIOPHENE-2-CARBOXYLIC ACID
- Iupac Name：5-chlorothiophene-2-carboxylic acid
- CAS No.: 24065-33-6
- Molecular Weight：162.587
- Modify Date.: 2022-11-25 02:26
- Introduction: A metabolite of Rivaroxaban (R538000). 5-CHLOROTHIOPHENE-2-CARBOXYLIC ACID Preparation Products And Raw materials Raw materials
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1. Names and Identifiers
- 1.1 Name
- 5-CHLOROTHIOPHENE-2-CARBOXYLIC ACID
- 1.2 Synonyms
2-Thiophenecarboxylic acid, 5-chloro- 2-Thiophenecarboxylic acid,5-chloro 5-CHLORO-2-THIOPHENECARBOXYLIC ACID 5-chloro-2-thiophenecarboxylicaci 5-chlorothiophene 2-carboxylic acid 5-Chlorothiophene-2-carboxylic 5-chlorothiophene-2-carboxylic acid acid AKOS B000092 Chlorothiophene-2-carboxy MFCD00041426 Rivaroxaban Impurity N
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- 1.3 CAS No.
- 24065-33-6
- 1.4 CID
- 95048
- 1.5 EINECS(EC#)
- 480-060-6; 607-311-6
- 1.6 Molecular Formula
- C5H3ClO2S (isomer)
- 1.7 Inchi
- InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
- 1.8 InChIkey
- QZLSBOVWPHXCLT-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=C(SC(=C1)Cl)C(=O)O
- 1.10 Isomers Smiles
- C1=C(SC(=C1)Cl)C(=O)O
2. Properties
- 2.1 Density
- 1.572
- 2.1 Melting point
- 146-150℃
- 2.1 Boiling point
- 287 °C at 760 mmHg
- 2.1 Refractive index
- 1.623
- 2.1 Flash Point
- 127.4 °C
- 2.1 Precise Quality
- 161.95400
- 2.1 PSA
- 65.54000
- 2.1 logP
- 2.09970
- 2.1 Appearance
- Yellow Powder
- 2.2 Storage
- Ambient temperatures.
- 2.3 Chemical Properties
- White to light yellow crystal powder
- 2.4 Color/Form
- Powder
- 2.5 pKa
- 3.32±0.10(Predicted)
- 2.6 StorageTemp
- Keep in dark place,Sealed in dry,Room Temperature
3. Use and Manufacturing
- 3.1 Usage
- A metabolite of Rivaroxaban (R538000). 5-CHLOROTHIOPHENE-2-CARBOXYLIC ACID Preparation Products And Raw materials Raw materials
4. Safety and Handling
- 4.1 Symbol
- GHS07
- 4.1 Hazard Codes
- Xi
- 4.1 Signal Word
- Warning
- 4.1 Risk Statements
- R36/37/38
- 4.1 Safety Statements
- S26;S37/39
- 4.1 Hazard Class
- IRRITANT
- 4.1 Hazard Declaration
- H317-H319
- 4.1 RIDADR
- NONH for all modes of transport
- 4.1 Caution Statement
- P280-P305 + P351 + P338
- 4.1 WGK Germany
- 3
- 4.1 RTECS
- XM8400000
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Skin sensitization, Category 1
Eye irritation, Category 2
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H317 May cause an allergic skin reaction H319 Causes serious eye irritation |
| Precautionary statement(s) | |
| Prevention | P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. |
| Response | P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
24065-33-6Total: 13 Synthesis Route
9. Other Information
- 9.0 BRN
- 118361
- 9.1 Chemical Properties
- White to light yellow crystal powder
- 9.2 Uses
- A metabolite of Rivaroxaban (R538000).
- 9.3 Uses
-
5-Chlorothiophene-2-carboxylic acid can be used in the synthesis of the following:
- rivaroxaban, an oxazolidinone derivative used in the treatment of thromboembolic disorders
- 5-chloro-4-nitrothiophene-2-carboxylic acid, which can be used in the synthesis of thieno[2,3-b][1,4]thiapezine-5-ones
10. Computational chemical data
- Molecular Weight: 162.587g/mol
- Molecular Formula: C5H3ClO2S
- Compound Is Canonicalized: True
- XLogP3-AA: 2.4
- Exact Mass: 161.9542282
- Monoisotopic Mass: 161.9542282
- Complexity: 128
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 65.5
- 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: AAADcQBgMABEAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgYACAAACAKA0CAwCYAAAgiMACDSCAADAIAkDRBIiBkACsgIJjKhFhCAUQAkwAEomYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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