3,6-Dimethyl-1-benzofuran-2-carboxylic acid
Basic information
- CAS
16820-37-4- Standard SMILES
Cc1ccc2c(C)c(C(=O)O)oc2c1- InChIKey
IXBLVHFNRPEBDO-UHFFFAOYSA-N- Molecular formula
- C11H10O3
- Average molar mass
- 190.19 g/mol
- Monoisotopic mass
- 190.06299418
Names & identifiers
- Preferred name
- 3,6-Dimethyl-1-benzofuran-2-carboxylic acid
- IUPAC
- 3,6-dimethyl-1-benzofuran-2-carboxylic acid
- English name
- 3,6-Dimethyl-benzofuran-2-carboxylic acid
- Molecular formula
- C11H10O3
- Molecular weight
- 190.2
Names & synonyms
16820-37-43,6-dimethyl-1-benzofuran-2-carboxylic acidDTXSID10400057RefChem:272399DTXCID203509133,6-dimethylbenzofuran-2-carboxylic Acid3,6-Dimethyl-benzofuran-2-carboxylic acid2-Benzofurancarboxylic acid, 3,6-dimethyl-MFCD04441560Oprea1_579318SCHEMBL46551203,6-dimethylbenzo[b]furan-2-carboxylic acid
Show more names
CHEMBRDG-BB 40027013,6-Dimethyl-1-benzofuran-2-carboxylic acid AldrichCPR3,6-dimethyl-1-benzofuran-2-carboxylic acid(SALTDATA: FREE)
SBB027874STK281633AKOS0002987593,6-dimethylbenzofuran-2-carboxylicAcidNCGC00326974-01BS-35769ST086596DB-028296
Database identifiers
- CAS
16820-37-4- PubChem CID
- 4157537
- DTXSID
DTXSID10400057- EC Number
- 108-268-1
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 239
Physicochemical properties
- Melting point
- 220 °C · 220 °C (decomp)
- Boiling point
- 342.6 · 342.6±37.0 °C(Predicted)
- Density
- 1.256 · 1.256±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 2.98 · 2.98±0.30(Predicted)
- Appearance
- Light brown to brown Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…