((6-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy)acetic acid
Basic information
- CAS
46895-13-0- Standard SMILES
Cc1cc(=O)oc2cc(OCC(=O)O)c(O)cc12- InChIKey
PLEFEZPTTKWFDT-UHFFFAOYSA-N- Molecular formula
- C12H10O6
- Average molar mass
- 250.2 g/mol
- Monoisotopic mass
- 250.04773803
Names & identifiers
- Preferred name
- ((6-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy)acetic acid
- IUPAC
- 2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetic acid
- English name
- 4-Methyl 6-hydroxy 7-acetoxy coumarin
- Molecular formula
- C12H10O6
- Molecular weight
- 250.2
Names & synonyms
((6-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy)acetic acid[(6-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetic acid2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetic acidSCHEMBL7299491DTXSID60963687PLEFEZPTTKWFDT-UHFFFAOYSA-NEINECS 256-286-4NS00058124Acetic acid, ((6-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy)-7-Acetoxy-4-methyl-6-hydroxycoumarin4-METHYL ESCULETOL MONOETHANOIC ACID4-Methyl 6-hydroxy 7-acetoxy coumarin
Show more names
(6-hydroxy-4-methyl-2-oxochromen-7-yl) acetateacetic acid (6-hydroxy-4-methyl-2-oxo-1-benzopyran-7-yl) esterAcetic acid, 2-[(6-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-
Database identifiers
- CAS
46895-13-0- PubChem CID
- 6452067
- DTXSID
DTXSID60963687- Nikkaji
- J221.528D
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 388
Physicochemical properties
- Boiling point
- 530.4 · 530.4±50.0 °C(Predicted)
- Density
- 1.483 · 1.483±0.06 g/cm3(Predicted)
- pka
- 2.97 · 2.97±0.10(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 6-hydroxy-4-methyl-2-oxo-2H-chromen-7-yl acetate is a hydroxycoumarin.
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