3-Methyl-2-thenoic acid
Basic information
- CAS
23806-24-8- Standard SMILES
Cc1ccsc1C(=O)O- InChIKey
IFLKEBSJTZGCJG-UHFFFAOYSA-N- Molecular formula
- C6H6O2S
- Average molar mass
- 142.18 g/mol
- Monoisotopic mass
- 142.0088506
Names & identifiers
- Preferred name
- 3-Methyl-2-thenoic acid
- IUPAC
- 3-methylthiophene-2-carboxylic acid
- English name
- 3-Methyl-2-thiophenecarboxylic acid
- Molecular formula
- C6H6O2S
- Molecular weight
- 142.18
Names & synonyms
23806-24-83-Methyl-2-thiophenecarboxylic acid3-Methyl-2-thenoic acid2-Thiophenecarboxylic acid, 3-methyl-EINECS 245-894-5DTXSID20178518RefChem:503725DTXCID80101009245-894-53-Methylthiophene-2-carboxylic acidMFCD000054383-methyl-2-thiophene carboxylic acid
Show more names
RARECHEM AL BO 05173-Methylthiophene-2-carboxylic3-METHYL-2-THIOPHENECARBOXLIC ACID-Methylthiophene-2-carboxylic acid3-Methyl-2-thiophenecarboxylicAcid>
AC303412-Carboxy-3-methylthiophene3-methyl-thiophene-2-carboxylic acid3-methyl-2-thienoic acidSCHEMBL1592803-Methylthiophene-2-carboxylicacidSTK503660CS-W004782
Database identifiers
- CAS
23806-24-8- PubChem CID
- 90269
- DTXSID
DTXSID20178518- ChEMBL
CHEMBL4285249- EC Number
- 245-894-5
- Nikkaji
- J150.052J
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 65.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 124
Physicochemical properties
- Melting point
- 147 · 147-149 °C(lit.)
- Boiling point
- 229.75 °C · 229.75°C (rough estimate)
- Density
- 1.365 · 1.365 (estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- storage temp.
- 2 · 2-8°C(protect from light)
- form
- solid
- pka
- 3.68 · 3.68±0.10(Predicted)
- color
- White to Light yellow to Light orange
- BRN
- 116184 · 116184
- InChI
- InChI=1S/C6H6O2S/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)
- InChIKey
- IFLKEBSJTZGCJG-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)SC=CC=1C
- CAS DataBase Reference
- 23806 · 23806-24-8(CAS DataBase Reference)
- NIST Chemistry Reference
- 3 · 3-Methyl-2-thiophenecarboxylic acid(23806-24-8)
- 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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Regulation (EC) No 1107/2009 (amended)
2-Thiophenecarboxylic acid, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
Chemistry & industry
Applications
Uses3-Methyl-2-thiophenecarboxylic acid has been used in the synthesis of zinc and cadmium carboxylate complexes.
General Description3-Methyl-2-thiophenecarboxylic acid has been used in the synthesis of zinc and cadmium carboxylate complexes.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
86 records
Compound notes
Loading…