Basic information
- Standard SMILES
O=C(O)Cc1ccsc1- InChIKey
RCNOGGGBSSVMAS-UHFFFAOYSA-N- Molecular formula
- C6H6O2S
- Average molar mass
- 142.18 g/mol
- Monoisotopic mass
- 142.00885043
Names & identifiers
- Preferred name
- 3-Thiophenacetic acid
- IUPAC
- 2-thiophen-3-ylacetic acid
- English name
- 3-Thiopheneacetic acid
- Molecular formula
- C6H6O2S
- Molecular weight
- 142.18
Names & synonyms
3-Thiopheneacetic acid6964-21-23-Thienylacetic acid2-(thiophen-3-yl)acetic acid2-(3-thienyl)acetic acid3-thiophenacetic acidthiophen-3-ylacetic acid3-Thiopheneethanoic acidEINECS 230-166-1NSC 66315BRN 01136223B235D2C4J
Show more names
THIOPHENE-3-ACETIC ACIDMefluleucine3-ThiopheneaceticTIMTEC-BB SBB004147RARECHEM AL BO 0216Ticarcillin EP Imp B3-ThiopheneaceticaciTHIEN-3-YLACETIC ACID
NSC-66315DTXSID102199044-18-00-04066 (Beilstein Handbook Reference)TICARCILLIN SODIUM IMPURITY B [EP IMPURITY]TICARCILLIN SODIUM IMPURITY B (EP IMPURITY)3Thienylacetic acid3Thiopheneethanoic acidRefChem:505450
Database identifiers
- CAS
6964-21-2- PubChem CID
- 23404
- DTXSID
DTXSID10219904- UNII
- 3B235D2C4J
- EC Number
- 230-166-1
- Nikkaji
- J59.654J
Properties
Computed structural properties
- XLogP
- 1.1
- 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
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Organic Acids
Physical DescriptionBeige powder; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 73 · 73-76 °C(lit.)
- Boiling point
- 129 °C · 129°C 2,5mm
- Density
- 1.365 · 1.365 (estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- Flash point
- 129 °C/2.5mm · 129°C/2.5mm
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 4.25 · 4.25±0.10(Predicted)
- form
- Crystalline Flakes or Powder
- color
- Off-white to beige
- Water Solubility
- Very soluble in water.
- BRN
- 113622 · 113622
- InChI
- InChI=1S/C6H6O2S/c7-6(8)3-5-1-2-9-4-5/h1-2,4H,3H2,(H,7,8)
- InChIKey
- RCNOGGGBSSVMAS-UHFFFAOYSA-N
- SMILES
- C1SC=CC=1CC(O)=O
- CAS DataBase Reference
- 6964 · 6964-21-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 3 B235D2C4J · 3B235D2C4J
- NIST Chemistry Reference
- 3 · 3-Thiopheneacetic acid(6964-21-2)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,C
- Risk Statements
- 36 · 36/37/38-34
- Safety Statements
- 26 · 26-24/25-45-36/37/39-27
- RIDADR
- 1759 · 1759
- WGK Germany
- 3 · 3
- RTECS
- 7570000 · XM7570000
- Hazard Note
- Irritant
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29349990 · 29349990
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Corr. 1B
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (17.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryIntravenous LD50 (mouse) = 985 mg/kg; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Corr. 1B (17.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- XM7570000
- ridadr
- 1759
- hs_code
- 29349990
- risk_code
- 36/37/38-34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi,C
- hazard_note
- Irritant
- safety_code
- 26-24/25-45-36/37/39-27
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Applications
Uses3-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.
Uses3-Thiopheneacetic acid was used in:one-step, size control synthesis of gold nanoparticlesin the preparation of gold nanoparticles capped with 3-thiopheneacetic acid (3-TAA) via borohydride reduction
General Description3-Thiopheneacetic acid acts as monocarboxylate ligand and forms oxo-carboxylate bridged digadolinium(III) complexes. Electrochemical oxidation of 3-thiopheneacetic acid in dry acetonitrile leads to the formation of a conducting polymeric film of poly (3-thiopheneacetic acid).
Upstream & downstream products
Upstream raw materials
Downstream products
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