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3-Thiopheneacetic acid

CAS：6964-21-2
MW:142.17564
MF：C6H6O2S

3-Thiopheneacetic acid, with the chemical formula C6H6O2S and CAS registry number 6964-21-2, is a compound known for its applications in organic synthesis. This colorless liquid, also referred to as Thiophene-3-acetic acid, is characterized by its thiophene and carboxylic acid functional groups. It is commonly used as a building block in the synthesis of pharmaceuticals, agrochemicals, and other organic compounds. 3-Thiopheneacetic acid offers a versatile platform for the introduction of thiophene and carboxylic acid moieties into different molecules, making it a valuable tool in drug discovery and chemical research. It is important to note that this compound should be handled with care, as it may cause irritation to the skin, eyes, and respiratory system. Overall, 3-Thiopheneacetic acid plays a crucial role in the development of new compounds and has significant potential in various industries.

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Names and ldentifier
Properties
Use and Manufacturing
Msds
NMR Spectrum
Other Information
Computational chemical data
Related Questions
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 3-Thiopheneacetic acid

1.2 Synonyms: 2-(3-Thienyl)acetic Acid; 2-(Thiophen-3-yl)acetic acid; 2-thiophen-3-ylacetic acid; 3-THIENYLACETIC ACID; 3-Thiophenacetic acid; 3-thiophene acetic acid; 3-Thiopheneethanoic acid; EINECS 230-166-1; MFCD00005473; NSC 66315; RARECHEM AL BO 0216; THIEN-3-YLACETIC ACID; thiophen-3-ylacetic acid; THIOPHENE-3-ACETIC ACID; TIMTEC-BB SBB004147;

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1.3 CAS No.: 6964-21-2

1.4 CID: 23404

1.5 EINECS: 230-166-1

1.6 Molecular Formula: C6H6O2S

1.7 Inchi: InChI=1S/C6H6O2S/c7-6(8)3-5-1-2-9-4-5/h1-2,4H,3H2,(H,7,8)

1.8 InChkey: RCNOGGGBSSVMAS-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CSC=C1CC(=O)O

1.10 Isomers Smiles: C1=CSC=C1CC(=O)O

2. Properties

2.1 Appearance: white solid

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: white to light yellow crystal powder

2.4 Color/Form: Off-white to beige

2.5 pKa: 4.25±0.10(Predicted)

2.6 Water Solubility: Very soluble

2.7 Stability: Stable under normal temperatures and pressures.

2.8 StorageTemp: Store in a cool, dry place. Keep container closed when not in use.

3. Use and Manufacturing

3.1 Description

3-Thiopheneacetic acid, with the chemical formula C6H6O2S, has the CAS number 6964-21-2. It appears as a white to off-white solid with a characteristic odor. The basic structure of 3-Thiopheneacetic acid consists of a thiophene ring attached to an acetic acid group. This compound is sparingly soluble in water. Safety information regarding 3-Thiopheneacetic acid is not available.

Applicable Fields

Pharmaceuticals: 3-Thiopheneacetic acid is used in the pharmaceutical industry for the synthesis of various compounds. Its purpose in this field involves its ability to serve as a building block in the production of pharmaceutical intermediates. The mechanism of action in pharmaceuticals involves its incorporation into the chemical structure of drugs, contributing to their desired properties.

Chemical Research: This compound is also utilized in chemical research for the development of new molecules and materials. Its purpose in this field involves its reactivity and versatility as a starting material. The mechanism of action in chemical research involves its participation in various chemical reactions, leading to the formation of novel compounds.

Storage

Conditions: Store in a cool and dry place.

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3.2 Purification Methods: Crystallise the acid from ligroin or H2O. [Beilstein 18 III/IV 4066.] 3-Thiopheneacetic acid Preparation Products And Raw materials Raw materials

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. 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	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. 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. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

6. Synthesis Route

6964-21-2Total: 10 Synthesis Route

88-13-1 173 Suppliers

6964-21-2 76 Suppliers

37784-63-7 11 Suppliers

6964-21-2 76 Suppliers

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7. Precursor and Product

precursor:

58416-26-5

71637-34-8

37784-63-7

13781-66-3

124687-94-1

53064-74-7

201230-82-2

88-13-1

41507-35-1

34846-44-1

product:

70158-52-0

58414-52-1

616-44-4

77014-14-3

188718-23-2

51460-47-0

13781-67-4

77626-88-1

13781-65-2

51536-25-5

8. Computed Properties

Molecular Weight：142.17564g/mol
Molecular Formula：C₆H₆O₂S
Compound Is Canonicalized：True
XLogP3-AA：142.00885060
Monoisotopic Mass：142.00885060
Complexity：114
Rotatable Bond Count：2
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：AAADcYBgMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQACAAADACE2ACwCYAAAgiMAiDSCAADAIAgCBBIiBkAAIgIIBIgFQCAQAAkwAEoCAKIAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9.Other Information

Usage: 3-Thiopheneacetic acid was used in one-step, size control synthesis of gold nanoparticles. It was also used in the preparation of gold nanoparticles capped with 3-thiopheneacetic acid (3-TAA) via borohydride reduction.

Mesh Entry Terms: 3-thiophene acetic acid

10. Toltal 71 Suppliers View more

Factory Supply 3-Thiopheneacetic acid CAS 6964-21-2

Hebei Crovell Biotech Co. Ltd

^1YR

Tel: Update Time:2024/11/15

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Dayang Chem (Hangzhou) Co., Ltd.

^1YR

Tel: Update Time:2024/06/17

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3-thiophenoacetic acid 6964-21-2 supplier

Nanjing Sunsure Chemical Technology Co., Ltd

Tel: Update Time:2019/02/25

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Finetech Industry limited.

Tel: Update Time:2018/11/21

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Hangzhou J&H Chemical Co., Ltd.

Tel: Update Time:2019/02/25

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11. Related Questions

: How is 3-Thiopheneacetic Acid Used in the Preparation of Electromagnetic Shielding Polyamide Materials?Background and Overview[1] 3-Thiopheneacetic acid is an organic intermediate that can be obtained by strong alkaline hydrolysis of 3-thiopheneacetonitrile. It has been reported in the literature that ..

12. Realated Product Infomation