Basic information
- CAS
5982-23-0- Standard SMILES
O=C(O)c1ccccc1Cc1cc2ccccc2c(=O)o1- InChIKey
GCFOLLWPQAGLCM-UHFFFAOYSA-N- Molecular formula
- C17H12O4
- Average molar mass
- 280.27 g/mol
- Monoisotopic mass
- 280.07355886
Overview
a synthetic isocoumarin derivative
Names & identifiers
- Preferred name
- F 1375
- IUPAC
- 2-[(1-oxoisochromen-3-yl)methyl]benzoic acid
- English name
- 3-(2-Carboxybenzyl)isocoumarin
- Molecular formula
- C17H12O4
- Molecular weight
- 280.27
Names & synonyms
5982-23-0F 1375Benzoic acid, 2-((1-oxo-1H-2-benzopyran-3-yl)methyl)-F-1375DTXSID70208551F1375Benzoic acid, 2-[(1-oxo-1H-2-benzopyran-3-yl)methyl]-RefChem:139812DTXCID201310423-(2-carboxybenzyl)isocoumarin2-[(1-Oxo-1H-2-benzopyran-3-yl)methyl]benzoic acid2-[(1-oxoisochromen-3-yl)methyl]benzoic acid
Show more names
(Carboxy-2' benzyl)-3 isocoumarine [French](Carboxy-2' benzyl)-3 isocoumarinealpha-(1-Oxo-1H-2-benzopyran-3-yl)-o-toluic acidUMU3ND5DB6o-Toluic acid, alpha-(1-oxo-1H-2-benzopyran-3-yl)-DB-3144442-[(1-oxo-1 h -isochromen-3-yl)methyl]benzoic acid
Database identifiers
- CAS
5982-23-0- PubChem CID
- 197836
- DTXSID
DTXSID70208551- UNII
- UMU3ND5DB6
- Nikkaji
- J394.833A
Properties
Computed structural properties
- XLogP
- 3.4
- 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
- 454
Physicochemical properties
- Melting point
- 208 · 208-209 °C
- Boiling point
- 493.6 · 493.6±45.0 °C(Predicted)
- Density
- 1.361 · 1.361±0.06 g/cm3(Predicted)
- pka
- 4.05 · 4.05±0.36(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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