2-Thiopheneglyoxylic acid
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Basic information
- CAS
4075-59-6- Standard SMILES
O=C(O)C(=O)c1cccs1- InChIKey
GIWRVUADKUVEGU-UHFFFAOYSA-N- Molecular formula
- C6H4O3S
- Average molar mass
- 156.16 g/mol
- Monoisotopic mass
- 155.98811499
Names & identifiers
- Preferred name
- 2-Thiopheneglyoxylic acid
- IUPAC
- 2-oxo-2-thiophen-2-ylacetic acid
- English name
- 2-Thiopheneglyoxylic acid
- Molecular formula
- C6H4O3S
- Molecular weight
- 156.16
Names & synonyms
4075-59-62-Thiopheneglyoxylic acid2-Oxo-2-(thiophen-2-yl)acetic acid2-Oxo-2-(2-thienyl)acetic acidalpha-Oxo-2-thiopheneacetic acidalpha-Oxothiophen-2-acetic acid723A77PV2MEINECS 223-794-22-Thiopheneacetic acid, .alpha.-oxo-DTXSID90193733.ALPHA.-THIENYLGLYOXALIC ACID.ALPHA.-OXO-2-THIOPHENEACETIC ACID
Show more names
2-thioylformic acidRARECHEM AL BO 22032-Thiopheneglyoxylic2-Thienylglyoxalic acida-Thienylglyoxalic acid(2-Thienyl)oxoacetic acidOxo(2-thienyl)acetic acidThiophen-2-glyoxylic acid
ACLIDINIUM METABOLITE (2-THIOPHENEGLYOXYLIC ACID)RefChem:483795DTXCID30116224ALPHA-THIENYLGLYOXALIC ACID2-Thiopheneacetic acid, alpha-oxo-223-794-2Thiophene-2-glyoxylic acid2-THIENYLGLYOXYLIC ACID
Database identifiers
- CAS
4075-59-6- PubChem CID
- 77694
- DTXSID
DTXSID90193733- ChEMBL
CHEMBL294445- UNII
- 723A77PV2M
- EC Number
- 223-794-2
- Nikkaji
- J217.885K
Properties
Computed structural propertiesFilling in
- XLogP
- 1.1
- Topological polar surface area
- 82.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 166
Physicochemical properties
- Melting point
- 88 · 88-91 °C (lit.)
- Boiling point
- 250.38 °C · 250.38°C (rough estimate)
- Density
- 1.404 · 1.404 (estimate)
- refractive index
- 1.5151 · 1.5151 (estimate)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- form
- solid
- pka
- 2.09 · 2.09±0.54(Predicted)
- Sensitive
- Hygroscopic
- BRN
- 115791 · 115791
- InChI
- 1S/C6H4O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3H,(H,8,9)
- InChIKey
- GIWRVUADKUVEGU-UHFFFAOYSA-N
- SMILES
- OC(=O)C(=O)c1cccs1
- CAS DataBase Reference
- 4075 · 4075-59-6(CAS DataBase Reference)
- FDA UNII
- 723 A77PV2M · 723A77PV2M
- UNSPSC Code
- 12352100 · 12352100
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29349990
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xi
- hazard_note
- Irritant
- safety_code
- 26-27-28-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
Chemistry & industry
Applications
Uses2-Thiopheneglyoxylic acid was used in the synthesis of europium complexes.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
122 records
Compound notes
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