Basic information
- Standard SMILES
Cc1ccc(C(=O)O)s1- InChIKey
VCNGNQLPFHVODE-UHFFFAOYSA-N- Molecular formula
- C6H6O2S
- Average molar mass
- 142.18 g/mol
- Monoisotopic mass
- 142.00885043
Overview
5-Methyl-2-thiophenecarboxylic acid is a thiophenecarboxylic acid.
Names & identifiers
- Preferred name
- 5-Methylthiophene-2-carboxylic acid
- IUPAC
- 5-methylthiophene-2-carboxylic acid
- English name
- 5-Methyl-2-thiophenecarboxylic acid
- Molecular formula
- C6H6O2S
- Molecular weight
- 142.18
Names & synonyms
1918-79-25-Methylthiophene-2-carboxylic acid5-METHYL-2-THIOPHENECARBOXYLIC ACID2-Thiophenecarboxylic acid, 5-methyl-2-Carboxy-5-methylthiophene5SX6CX4FJB2-Methyl-5-thiophenecarboxylic acidNSC-89698EINECS 217-640-3DTXSID60172712NSC 89698RefChem:537354
Show more names
AKOS B000091TIMTEC-BB SBB004146RARECHEM AL BE 0181Rivaroxaban Impurity 51ethyl-2-thiophenecarboxylic acid5-Methylthiophen-2-carboxylic acid
DTXCID0095203217-640-35-Methyl-2-thenoic AcidMFCD00005439NSC89698UNII-5SX6CX4FJB5-methyl-thiophene-2-carboxylic acidSCHEMBL77302
Database identifiers
- CAS
1918-79-2- PubChem CID
- 74713
- DTXSID
DTXSID60172712- ChEMBL
CHEMBL4283897- ChEBI
CHEBI:194847- UNII
- 5SX6CX4FJB
- EC Number
- 217-640-3
- Nikkaji
- J124.111G
Properties
Computed structural properties
- XLogP
- 1.9
- 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
- 135 · 135-138 °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
- Liquid
- pka
- 3.71 · 3.71±0.10(Predicted)
- color
- Clear
- BRN
- 113857 · 113857
- InChI
- InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)
- InChIKey
- VCNGNQLPFHVODE-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)SC(C)=CC=1
- CAS DataBase Reference
- 1918 · 1918-79-2(CAS DataBase Reference)
- FDA UNII
- 5 SX6CX4FJB · 5SX6CX4FJB
- NIST Chemistry Reference
- 5 · 5-Methyl-2-thiophenecarboxylic acid (keto form)(1918-79-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29309090 · 29309090
- Storage Class
- 13 · 13 - Non Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (16.7%): 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (16.7%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29309090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25
- hazard_class
- IRRITANT
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses5-Methyl-2-thiophenecarboxylic acid inhibits the atherosclerotic process in rats and occurs as a volatile constituent of foodstuffs[4]. The compound serves as a ligand coordinating to copper atoms via its carboxylate anions and acts as a precursor in reductions with lithium, ammonia, and ammonium chloride to yield carboxylic acid mixtures for subsequent esterification[5][6]. In oil-containing media, 5-methyl-2-thiophenecarboxylic acid is degraded by the mixed bacterial culture SLPB, with significant reduction observed compared to sterile controls[7].
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Additional notes
DefinitionChEBI: 5-Methyl-2-thiophenecarboxylic acid is a thiophenecarboxylic acid.
Related reactions
112 records
Linked notes
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