3,6,7-Trihydroxy-4-methyl-2H-chromen-2-one
Basic information
- CAS
30575-79-2- Standard SMILES
Cc1c(O)c(=O)oc2cc(O)c(O)cc12- InChIKey
MEXVDPUMANAGEF-UHFFFAOYSA-N- Molecular formula
- C10H8O5
- Average molar mass
- 208.17 g/mol
Names & identifiers
- Preferred name
- 3,6,7-Trihydroxy-4-methyl-2H-chromen-2-one
- IUPAC
- 3,6,7-trihydroxy-4-methylchromen-2-one
- English name
- Coumarin, 3,6,7-trihydroxy-4-methyl- (8CI)
- Molecular formula
- C10H8O5
- Molecular weight
- 208.17
Names & synonyms
3,6,7-Trihydroxy-4-methyl-2H-chromen-2-one30575-79-2meth-ylaesculetolCoumarin, 3,6,7-trihydroxy-4-methyl- (8CI)2H-1-Benzopyran-2-one, 3,6,7-trihydroxy-4-methyl-
Database identifiers
- CAS
30575-79-2
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 322
Physicochemical properties
- Boiling point
- 532.3 · 532.3±50.0 °C(Predicted)
- Density
- 1.64 · 1.640±0.06 g/cm3(Predicted)
- pka
- 7.66 · 7.66±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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