2,5-Dimethylthiophene-3-carboxylate
Basic information
- CAS
26421-32-9- Standard SMILES
Cc1cc(C(=O)[O-])c(C)s1- InChIKey
XBLLEMNSMZZDRB-UHFFFAOYSA-M- Molecular formula
- C7H7O2S-
- Average molar mass
- 155.2 g/mol
- Monoisotopic mass
- 155.01667564
Names & identifiers
- Preferred name
- 2,5-Dimethylthiophene-3-carboxylate
- IUPAC
- 2,5-dimethylthiophene-3-carboxylate
- English name
- 2,5-Dimethylthiophene-3-carboxylic acid
- Molecular formula
- C7H8O2S
- Molecular weight
- 156.2
Names & synonyms
2,5-dimethylthiophene-3-carboxylateDTXSID709493113-(Carboxy)-2,5-dimethylthiophene2,5-dimethyl-3-thiophenecarboxylate2,5-Dmethylthiophene-3-carboxylic acid2,5-Dimethylthiophene-3-carboxylic acid2,5-dimethyl-3-Thiophenecarboxylic acid2,5-Dimethylthiophene-3-carboxylicacid97%3-Thiophenecarboxylic acid, 2,5-dimethyl-2,5-DIMETHYLTHIOPHENE-3-CARBOXYLIC ACID ISO 9001：2015 REACH
Database identifiers
- CAS
26421-32-9- PubChem CID
- 6946744
- DTXSID
DTXSID70949311
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 68.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- -1
- Complexity
- 141
Physicochemical properties
- Melting point
- 117 · 117-118 °C(Solv: ethanol (64-17-5))
- Boiling point
- 278.8 · 278.8±35.0 °C(Predicted)
- Density
- 1.259 · 1.259±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 4 · 4+-.0.30(Predicted)
- Appearance
- White to off-white Solid
- InChI
- 1S/C7H8O2S/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)
- InChIKey
- XBLLEMNSMZZDRB-UHFFFAOYSA-N
- SMILES
- Cc1cc(C(O)=O)c(C)s1
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 280 · P280-P302+P352-P304+P340-P305+P351+P338-P312-P321
- Hazard Codes
- Xi
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- hs_code
- 2934999090
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- hazard_class
- IRRITANT
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P280-P302+P352-P304+P340-P305+P351+P338-P312-P321
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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