1(3H)-Isobenzofuranone, 3,3-bis(3,4-dihydroxyphenyl)-
Basic information
- CAS
596-28-1- Standard SMILES
O=C1OC(c2ccc(O)c(O)c2)(c2ccc(O)c(O)c2)c2ccccc21- InChIKey
QPFLFTVMWJJXKU-UHFFFAOYSA-N- Molecular formula
- C20H14O6
- Average molar mass
- 350.3 g/mol
- Monoisotopic mass
- 350.07903816
Names & identifiers
- Preferred name
- 1(3H)-Isobenzofuranone, 3,3-bis(3,4-dihydroxyphenyl)-
- IUPAC
- 3,3-bis(3,4-dihydroxyphenyl)-2-benzofuran-1-one
- English name
- 3,3-Bis(3,4-dihydroxyphenyl)isobenzofuran-1(3H)-one
- Molecular formula
- C20H14O6
- Molecular weight
- 350.32
Names & synonyms
PyrocatecholphthaleinPhthalide, 3,3-bis(3,4-dihydroxyphenyl)-596-28-11(3H)-Isobenzofuranone, 3,3-bis(3,4-dihydroxyphenyl)-NSC 87874DTXSID4060492RefChem:408831DTXCID7042645Pyrocatecholphthlein3,3-Bis(3,4-dihydroxyphenyl)-2-benzofuran-1(3H)-oneNSC87874SCHEMBL3654713
Show more names
3,3-Bis(3,4-dihydroxyphenyl)isobenzofuran-1(3H)-one
SCHEMBL30669861QPFLFTVMWJJXKU-UHFFFAOYSA-NNSC-87874Phthalide,3-bis(3,4-dihydroxyphenyl)-1(3H)-Isobenzofuranone,3-bis(3,4-dihydroxyphenyl)-
Database identifiers
- CAS
596-28-1- PubChem CID
- 68996
- DTXSID
DTXSID4060492- Nikkaji
- J421.514A
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 510
Physicochemical properties
- Boiling point
- 658.7 · 658.7±55.0 °C(Predicted)
- Density
- 1.546 · 1.546±0.06 g/cm3(Predicted)
- pka
- 9.07 · 9.07±0.10(Predicted)
- EPA Substance Registry System
- 1 · 1(3H)-Isobenzofuranone, 3,3-bis(3,4-dihydroxyphenyl)- (596-28-1)
- TSCA
- TSCA listed
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
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1(3H)-Isobenzofuranone, 3,3-bis(3,4-dihydroxyphenyl)-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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