Basic information
- CAS
13252-80-7- Standard SMILES
COc1ccc2oc(=O)c(C(C)=O)cc2c1- InChIKey
AAVQBJDAXLIBIO-UHFFFAOYSA-N- Molecular formula
- C12H10O4
- Average molar mass
- 218.2 g/mol
- Monoisotopic mass
- 218.0579088
Names & identifiers
- Preferred name
- 3-Acetyl-6-methoxy-2H-chromen-2-one
- IUPAC
- 3-acetyl-6-methoxychromen-2-one
- English name
- 2H-1-Benzopyran-2-one, 3-acetyl-6-methoxy-
- Molecular formula
- C12H10O4
- Molecular weight
- 218.21
Names & synonyms
3-Acetyl-6-methoxy-2H-chromen-2-one13252-80-73-acetyl-6-methoxychromen-2-one2H-1-Benzopyran-2-one, 3-acetyl-6-methoxy-3-acetyl-6-methoxy-2H-1-benzopyran-2-one3-acetyl-6-methoxy-chromen-2-one3-acetyl-6-methoxy-2-oxochromeneMFCD00488452CBMicro_0048713-Acethyl-6-methoxycoumarineMLS000532678SCHEMBL7527810
Show more names
CHEMBL1405389DTXSID50337237AAVQBJDAXLIBIO-UHFFFAOYSA-NHMS2469M05ALBB-006167SMSF0003513SBB014382STK500508
Database identifiers
- CAS
13252-80-7- PubChem CID
- 540404
- DTXSID
DTXSID50337237- ChEMBL
CHEMBL1405389- Nikkaji
- J647.317B
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 345
Physicochemical properties
- Melting point
- 182 · 182-183 °C
- Boiling point
- 439.6 · 439.6±45.0 °C(Predicted)
- Density
- 1.281 · 1.281±0.06 g/cm3(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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