(4-Oxo-3-phenyl-4H-chromen-8-yl)acetic acid
Basic information
- CAS
87627-17-6- Standard SMILES
O=C(O)Cc1cccc2c(=O)c(-c3ccccc3)coc12- InChIKey
FMQFDPXKSNAJLI-UHFFFAOYSA-N- Molecular formula
- C17H12O4
- Average molar mass
- 280.27 g/mol
- Monoisotopic mass
- 280.07355886
Names & identifiers
- Preferred name
- (4-Oxo-3-phenyl-4H-chromen-8-yl)acetic acid
- IUPAC
- 2-(4-oxo-3-phenylchromen-8-yl)acetic acid
- English name
- 2-(4-Oxo-3-phenyl-4H-chroMen-8-yl)acetic acid
- Molecular formula
- C17H12O4
- Molecular weight
- 280.27
Names & synonyms
87627-17-6(4-Oxo-3-phenyl-4H-chromen-8-yl)acetic acid8PI064IZ06NSC 361584NSC-361584UNII-8PI064IZ06DTXSID702365364H-1-Benzopyran-8-acetic acid, 4-oxo-3-phenyl-4-OXO-3-PHENYL-4H-1-BENZOPYRAN-8-ACETIC ACIDRefChem:69488DTXCID001590272-(4-Oxo-3-phenyl-4H-chromen-8-yl)acetic acid
Show more names
NSC3615842-(4-Oxo-3-phenyl-4H-chromen-8-yl)aceticacidMDA62717DB-3293642-(4-oxo-3-phenyl-chromen-8-yl)acetic acid(4-Oxo-3-phenyl-4H-1-benzopyran-8-yl)acetic acid
Database identifiers
- CAS
87627-17-6- PubChem CID
- 338523
- DTXSID
DTXSID70236536- UNII
- 8PI064IZ06
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 448
Physicochemical properties
- Melting point
- 137 · 137-139 °C
- Boiling point
- 507.9 · 507.9±50.0 °C(Predicted)
- Density
- 1.355 · 1.355±0.06 g/cm3(Predicted)
- pka
- 4.16 · 4.16±0.10(Predicted)
- FDA UNII
- 8 PI064IZ06 · 8PI064IZ06
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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