Basic information
- CAS
527-72-0- Standard SMILES
O=C(O)c1cccs1- InChIKey
QERYCTSHXKAMIS-UHFFFAOYSA-N- Molecular formula
- C5H4O2S
- Average molar mass
- 128.15 g/mol
- Monoisotopic mass
- 127.99320037
Overview
Thiophene-2-carboxylic acid is a thiophenecarboxylic acid in which the carboxy group is located at position 2. It is a conjugate acid of a thiophene-2-carboxylate.
Names & identifiers
- Preferred name
- 2-Thiophenecarboxylic acid
- IUPAC
- thiophene-2-carboxylic acid
- English name
- 2-Thiophenecarboxylic acid
- Molecular formula
- C5H4O2S
- Molecular weight
- 128.15
Names & synonyms
2-Thiophenecarboxylic acid527-72-02-Thenoic acid2-Carboxythiophene2-Thienylcarboxylic acidTenoic acid2-TCAThenoic acidNSC 2188Thiophene-2-carbixylic acidEINECS 208-423-4Rhinotrophyl (TN)
Show more names
THIOPHENE-2-CARBOXYLIC ACIDthiophene-2-carboxylateAKOS B0227912-Thenoesure2-THIOPHENIC ACIDAKOS BBS-00003739
BRN 0110150Tenoic acid (DCF)AI3-16118NSC-2188THENOIC ACID [WHO-DD]DTXSID20601775-18-06-00158 (Beilstein Handbook Reference)2-THIOPHENECARBOXYLIC ACID [MI]
Database identifiers
- CAS
527-72-0- PubChem CID
- 10700
- DTXSID
DTXSID2060177- ChEMBL
CHEMBL1222314- ChEBI
CHEBI:71241- UNII
- 3FD00JX53J
- EC Number
- 208-423-4
- Nikkaji
- J25.404E
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 65.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 103
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Organic Acids
SpringerMaterials PropertiesBoiling point
LogP1.57
Vapor Pressure0.0078 [mmHg]
Physical DescriptionSolid; [Merck Index] Off-white powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 125 · 125-127 °C(lit.)
- Boiling point
- 260 °C · 260 °C(lit.)
- Density
- 1.42 · 1.42
- refractive index
- 1.516 · 1.5160 (estimate)
- Flash point
- 259 · 259-261°C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Acetone (Slightly), Chloroform (Slightly)
- form
- solid
- pka
- 3.49 · 3.49(at 25℃)
- color
- White to Off-White
- Water Solubility
- 80 g/L · 80 g/L (20 ºC)
- Merck
- 14 · 14,9354
- BRN
- 110150 · 110150
- InChI
- 1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
- InChIKey
- QERYCTSHXKAMIS-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cccs1
- LogP
- 1.57 · 1.570
- CAS DataBase Reference
- 527 · 527-72-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 3 FD00JX53J · 3FD00JX53J
- NIST Chemistry Reference
- 2 · 2-Thiophenecarboxylic acid(527-72-0)
- EPA Substance Registry System
- 2 · 2-Thiophenecarboxylic acid (527-72-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- RTECS
- 8330200 · XM8330200
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29349990 · 29349990
- Storage Class
- 11 · 11 - Combustible Solids
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (11.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 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-Thiophenecarboxylic acid
Status: Active Update: 02-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20441
2-Thiophenecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntravenous LD50 (mouse) = 1,670 mg/kg; [RTECS] An irritant; Harmful by ingestion; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (11.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XM8330200
- hs_code
- 29349990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
UsesThe sodium salt is used as a lubricating-grease thickener; [Merck Index]
General Manufacturing Information2-Thiophenecarboxylic acid: ACTIVE
Applications
Uses2-Thenoic Acid, is a sulfur-containing heterocyclic compound, used in the synthesis of pharmaceutical and biologically active compounds. It is also shown to be utilized by presumptive Rhodococcus bacterium in soil, as a sole source of carbon.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Additional notes
DefinitionChEBI: Thiophene-2-carboxylic acid is a thiophenecarboxylic acid in which the carboxy group is located at position 2. It is a conjugate acid of a thiophene-2-carboxylate.
Related reactions
233 records
Compound notes
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