Basic information
- CAS
1918-77-0- Standard SMILES
O=C(O)Cc1cccs1- InChIKey
SMJRBWINMFUUDS-UHFFFAOYSA-N- Molecular formula
- C6H6O2S
- Average molar mass
- 142.18 g/mol
- Monoisotopic mass
- 142.00885043
Overview
2-thienylacetic acid is a thiophene compound having a carboxymethyl group at the 2-position. It has a role as an allergen. It is a monocarboxylic acid and a member of thiophenes. It is functionally related to an acetic acid. It is a conjugate acid of a thien-2-ylacetate.
Names & identifiers
- Preferred name
- 2-Thiopheneacetic acid
- IUPAC
- 2-thiophen-2-ylacetic acid
- English name
- 2-Thiopheneacetic acid
- Molecular formula
- C6H6O2S
- Molecular weight
- 142.18
Names & synonyms
2-Thiopheneacetic acid1918-77-02-(thiophen-2-yl)acetic acid2-Thienylacetic acidTHIOPHENE-2-ACETIC ACID2-thiophen-2-ylacetic acidA8S4F49X7ACHEBI:45807DTXSID5062059RefChem:483754DTXCID3036024217-639-8
Show more names
2-ThiopheneThien-2-ylacetateAKOS BBS-000037282-thienylaceticaciRARECHEM AL BO 0215TIMTEC-BB SBB004145
Thiopheneacetic acid2-(2-thienyl)acetic acidMFCD00005458thiophen-2-ylacetic acid(Thien-2-yl)acetic acid2-THIOPHENE ACETIC ACID69492-74-62-THENYLACETIC ACID
Database identifiers
- CAS
1918-77-0、69492-74-6- PubChem CID
- 15970
- DTXSID
DTXSID5062059- ChEBI
CHEBI:45807- UNII
- A8S4F49X7A
- EC Number
- 217-639-8
- Nikkaji
- J86.569I
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 65.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 114
Physicochemical properties
- Melting point
- 63 · 63-64 °C (lit.)
- Boiling point
- 160 °C/22 · 160 °C/22 mmHg (lit.)
- Density
- 1.365 · 1.365 (estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- Flash point
- 160 °C/22mm · 160°C/22mm
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- pka
- 4.23 · 4.23±0.10(Predicted)
- form
- Crystalline Powder
- color
- Slightly brown to brown
- Water Solubility
- Soluble in water, ethanol, ether and carbon tetrachloride.
- BRN
- 114551 · 114551
- InChI
- 1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
- InChIKey
- SMJRBWINMFUUDS-UHFFFAOYSA-N
- SMILES
- OC(=O)Cc1cccs1
- CAS DataBase Reference
- 1918 · 1918-77-0(CAS DataBase Reference)
- FDA UNII
- 8 S4F49X7A · A8S4F49X7A
- NIST Chemistry Reference
- 2 · 2-Thiopheneacetic acid(1918-77-0)
- EPA Substance Registry System
- 2 · 2-Thiopheneacetic acid (1918-77-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314-H318
- Precautionary statements
- 260 h-P301+P330+P331-P303+P361+P353-P405-P501a-P280-P305+P351+P338-P310 · P260h-P301+P330+P331-P303+P361+P353-P405-P501a-P280-P305+P351+P338-P310
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C,Xi
- Risk Statements
- 34 · 34-37-36/37/38
- Safety Statements
- 26 · 26-36/37/39-45-24/25-27
- RIDADR
- 3261 · UN 3261 8/PG 2
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29349990 · 29349990
- Storage Class
- 11 · 11 - Combustible Solids
- REACH Registrations
- Active
- Limited Quantities
- 1 Kg · 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H290 (12.7%): May be corrosive to metals [Warning Corrosive to Metals]
P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 71 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Thiopheneacetic acid
Status: Active Update: 14-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/22642
Hazard Classes and CategoriesMet. Corr. 1 (12.7%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29349990
- risk_code
- 34-37-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-45-24/25-27
- hazard_class
- 8
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H314-H318
- Limited Quantities
- 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Precautionary statements
- P260h-P301+P330+P331-P303+P361+P353-P405-P501a-P280-P305+P351+P338-P310
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Thiopheneacetic acid: ACTIVE
Applications
Uses2-Thiopheneacetic acid is used in the preparation of rosette-like nanoscale gold materials. Further, it is used as a pharmaceutical intermediate for cefaloridine and cefalotin sodium.
General DescriptionAdsorption of 2-thiopheneacetic acid on XAD-4, NDA-100 and ND-90 resin has been investigated. A new polymeric complex of Cu(II) and 2-thiopheneacetic acid has been synthesized and characterized by IR and Raman spectroscopy.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 2-thienylacetic acid is a thiophene compound having a carboxymethyl group at the 2-position. It has a role as an allergen. It is a member of thiophenes and a monocarboxylic acid. It is functionally related to an acetic acid. It is a conjugate acid of a thien-2-ylacetate.
Related reactions
307 records
Compound notes
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