3,5,6-trimethylbenzofuran-2-carboxylic Acid
Basic information
- CAS
40763-04-0- Standard SMILES
Cc1cc2oc(C(=O)O)c(C)c2cc1C- InChIKey
VRTTTXHRPSGHSZ-UHFFFAOYSA-N- Molecular formula
- C12H12O3
- Average molar mass
- 204.22 g/mol
- Monoisotopic mass
- 204.07864424
Names & identifiers
- Preferred name
- 3,5,6-trimethylbenzofuran-2-carboxylic Acid
- IUPAC
- 3,5,6-trimethyl-1-benzofuran-2-carboxylic acid
- English name
- 3,5,6-Trimethyl-1-benzofuran-2-carboxylic acid
- Molecular formula
- C12H12O3
- Molecular weight
- 204.22
Names & synonyms
40763-04-03,5,6-trimethylbenzofuran-2-carboxylic Acid3,5,6-trimethyl-1-benzofuran-2-carboxylic acid3,5,6-Trimethyl-benzofuran-2-carboxylic acidMFCD038481573,5,6-trimethylbenzo[b]furan-2-carboxylic acidSCHEMBL5599691DTXSID30359134SBB076118STK703921AKOS002236775NCGC00339338-01
Show more names
3,5,6-trimethylbenzofuran-2-carboxylicAcidCS-0320124ST452018162-Benzofurancarboxylic acid, 3,5,6-trimethyl-G68605AB01332027-02F723127F1673-2519
Database identifiers
- CAS
40763-04-0- PubChem CID
- 943569
- DTXSID
DTXSID30359134
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 264
Physicochemical properties
- Boiling point
- 364.2 · 364.2±37.0 °C(Predicted)
- Density
- 1.217 · 1.217±0.06 g/cm3(Predicted)
- pka
- 3.02 · 3.02±0.30(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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