Basic information
- CAS
16385-16-3- Standard SMILES
CC(=O)c1coc(=O)c2ccccc12- InChIKey
CDKQBDUTSTYSQN-UHFFFAOYSA-N- Molecular formula
- C11H8O3
- Average molar mass
- 188.18 g/mol
- Monoisotopic mass
- 188.04734411
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4-Acetylisocoumarin
- IUPAC
- 4-acetylisochromen-1-one
- English name
- 4-acetylisochromen-1-one
- Molecular formula
- C11H8O3
- Molecular weight
- 188.18
Names & synonyms
4-Acetylisocoumarin16385-16-34-Acetyl-isocoumarinDTXSID20167664RefChem:912292DTXCID70901554-acetylisochromen-1-one4-Acetyl-1H-isochromen-1-one4-Acetyl-1H-2-benzopyran-1-oneSCHEMBL3367146CDKQBDUTSTYSQN-UHFFFAOYSA-CDKQBDUTSTYSQN-UHFFFAOYSA-N
Show more names
4-Acetyl-1H-isochromen-1-one #1H-2-Benzopyran-1-one, 4-acetyl-InChI=1/C11H8O3/c1-7(12)10-6-14-11(13)9-5-3-2-4-8(9)10/h2-6H,1H3
Database identifiers
- CAS
16385-16-3- PubChem CID
- 152152
- DTXSID
DTXSID20167664- Nikkaji
- J832.527H
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 304
Physicochemical properties
- Melting point
- 171 · 171-174 °C
- Boiling point
- 359.6 · 359.6±42.0 °C(Predicted)
- Density
- 1.285 · 1.285±0.06 g/cm3(Predicted)
Chemistry & industry
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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