Basic information
- CAS
16859-59-9- Standard SMILES
O=C1O[C@@H](O)c2ccccc21- InChIKey
JKNKNWJNCOJPLI-SSDOTTSWSA-N- Molecular formula
- C8H6O3
- Average molar mass
- 150.13 g/mol
- Monoisotopic mass
- 150.03169405
Names & identifiers
- Preferred name
- AC1Lcsq4
- IUPAC
- (3R)-3-hydroxy-3H-2-benzofuran-1-one
- English name
- 1(3H)-Isobenzofuranone, 3-hydroxy-
- Molecular formula
- C8H6O3
- Molecular weight
- 150.13
Names & synonyms
AC1LCSQ4DTXSID30348381RefChem:313883DTXCID602994531(3H)-isobenzofuranone, 3-hydroxy-(3R)-3-hydroxy-3H-2-benzofuran-1-oneSCHEMBL31315628(3R)-3-Hydroxy-2-benzofuran-1(3H)-one3-hydroxyisobenzofuran-1(3H)-oneOlapali impurity 16-Hydroxybenzo[c]furan-1(3H)-one3-Hydroxybenzo[c]furan-1(3H)-one
Show more names
3-Hydroxy-2-benzofuran-1(3H)-one3-hydroxy-1(3H)-isobenzofuranone1,3-dihydro-3-oxo-1-isobenzofuranol3-Hydroxyisobenzofuran-1(3H)-one (Olaparib Impurity)
Database identifiers
- CAS
16859-59-9- PubChem CID
- 636688
- DTXSID
DTXSID30348381
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 178
Physicochemical properties
- Melting point
- 97 · 97-98 °C
- Boiling point
- 362.6 · 362.6±42.0 °C(Predicted)
- Density
- 1.456 · 1.456±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 11.17 · 11.17±0.20(Predicted)
- color
- White to Almost white
- InChI
- InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7,9H
- InChIKey
- JKNKNWJNCOJPLI-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=CC=C2)C(O)O1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses3-Hydroxyisobenzofuran-1(3H)-one can be used in organic synthesis, pharmaceutical intermediates, etc.
Upstream & downstream products
Downstream products
Suppliers90 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
武汉欣扬瑞和化学科技有限公司18171205315; 18171205315 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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