2,4-Dimethyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
Basic information
- CAS
898746-74-2- Standard SMILES
Cc1c(C(=O)O)ccc2c1CC(C)O2- InChIKey
BBZIMTDQSYOIJL-UHFFFAOYSA-N- Molecular formula
- C11H12O3
- Average molar mass
- 192.21 g/mol
- Monoisotopic mass
- 192.07864424
Names & identifiers
- Preferred name
- 2,4-Dimethyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
- IUPAC
- 2,4-dimethyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
- English name
- 2,4-dimethyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
- Molecular formula
- C11H12O3
- Molecular weight
- 192.21
Names & synonyms
898746-74-22,4-dimethyl-2,3-dihydro-1-benzofuran-5-carboxylic acid2,4-Dimethyl-2,3-dihydrobenzofuran-5-carboxylic acidMFCD08689972DTXSID001218979SY2427192,3-Dihydro-2,4-dimethyl-5-benzofurancarboxylic acid2,4-dimethyl-2,3-dihydro-1-benzofuran-5-carboxylicacid5-Benzofurancarboxylic acid, 2,3-dihydro-2,4-dimethyl-
Database identifiers
- CAS
898746-74-2- PubChem CID
- 24728906
- DTXSID
DTXSID001218979
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 239
Physicochemical properties
- Melting point
- 171 · 171-172 °C
- Boiling point
- 346.8 · 346.8±41.0 °C(Predicted)
- Density
- 1.213 · 1.213±0.06 g/cm3(Predicted)
- pka
- 4.4 · 4.40±0.40(Predicted)
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Related reactions
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Compound notes
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