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5-CHLOROTHIOPHENE-2-CARBOXYLIC ACID structure
5-CHLOROTHIOPHENE-2-CARBOXYLIC ACID structure

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 View more+
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

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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