7-Acetoxycoumarin-3-carboxylic acid
Basic information
- CAS
81017-23-4- Standard SMILES
CC(=O)Oc1ccc2cc(C(=O)O)c(=O)oc2c1- InChIKey
JPSXXVSPZSKYBA-UHFFFAOYSA-N- Molecular formula
- C12H8O6
- Average molar mass
- 248.19 g/mol
- Monoisotopic mass
- 248.03208797
Names & identifiers
- Preferred name
- 7-Acetoxycoumarin-3-carboxylic acid
- IUPAC
- 7-acetyloxy-2-oxochromene-3-carboxylic acid
- English name
- 3-Carboxyumbelliferyl acetate
- Molecular formula
- C12H8O6
- Molecular weight
- 248.19
Names & synonyms
81017-23-47-Acetoxycoumarin-3-carboxylic acid7-acetyloxy-2-oxochromene-3-carboxylic acid2H-1-Benzopyran-3-carboxylicacid, 7-(acetyloxy)-2-oxo-7-acetoxy-2-oxo-2H-chromene-3-carboxylic acid7-(acetyloxy)-2-oxo-2H-chromene-3-carboxylic acid3-Carboxyumbelliferyl acetateorb3179457SCHEMBL4101829DTXSID00350911MFCD00037371AKOS015894375
Show more names
forfluorescence7-ACETOXYCOUMARIN-3-CARBOXYLIC ACID, FOR FLUORESCENCE2H-1-Benzopyran-3-carboxylic acid, 7-(acetyloxy)-2-oxo-7-Acetoxycoumarin-3-carboxylicacidbiochemika,forfluorescence7-ACETOXYCOUMARIN-3-CARBOXYLIC ACID BIOCHEMIKA, FOR FLUORESCENCE 98%
AS-697867-acetoxy-2-oxo-chromene-3-carboxylic acidDB-0564857-acetoxy-2-oxo-2H-chromene-3-carboxylicacid7-(Acetyloxy)-2-oxo-2H-1-benzopyran-3-carboxylic acid
Database identifiers
- CAS
81017-23-4- PubChem CID
- 688599
- DTXSID
DTXSID00350911
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 424
Physicochemical properties
- Melting point
- 208 °C · 208 °C(lit.)
- Boiling point
- 450.9 · 450.9±45.0 °C(Predicted)
- Density
- 1.504 · 1.504±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- DMF: soluble
- pka
- 1.62 · 1.62±0.20(Predicted)
- Comptox DTXSID
- 350911 · DTXSID00350911
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- F
- 8 · 8
- HS Code
- 2932209090 · 2932209090
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
- F
- 8
- wgk
- 3
- hs_code
- 2932209090
- safety_code
- 22-24/25
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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