Basic information
- CAS
61260-15-9- Standard SMILES
COP(=O)(OC)C1OC(=O)c2ccccc21- InChIKey
KEKUNQAVGWOYDW-UHFFFAOYSA-N- Molecular formula
- C10H11O5P
- Average molar mass
- 242.16 g/mol
- Monoisotopic mass
- 242.03441008
Names & identifiers
- Preferred name
- Dimethyl (3-oxo-1,3-dihydro-2-benzofuran-1-yl)phosphonate
- IUPAC
- 3-dimethoxyphosphoryl-3H-2-benzofuran-1-one
- English name
- 3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid
- Molecular formula
- C10H11O5P
- Molecular weight
- 242.17
Names & synonyms
dimethyl (3-oxo-1,3-dihydro-2-benzofuran-1-yl)phosphonateRefChem:588092964-929-161260-15-9Dimethyl (3-oxo-1,3-dihydroisobenzofuran-1-yl)phosphonatedimethyl 3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonate3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid3-dimethoxyphosphoryl-3H-2-benzofuran-1-oneMFCD168834763-dimethoxyphosphoryl-3H-isobenzofuran-1-one(3-Oxo-1,3-Dihydroisobenzofuran-1-yl)Phosphonic Acid Dimethyl EsterC10H11O5P
Show more names
Olapali impurity 3(1,3-dihydro-3-oxo-1-isobenzofuranyl)phosphonate3-oxo-1,3-Dihydroisobenzofuran-l-ylphosphonic acidDimethyl (3-oxo-1,3 dihydro-2-benzofur-1yl)phosphonateDimethyl(3-oxo-1,3dihydroisobenzfuran-1-yl) phosphonateDimethyl (1,3-dihydro-3-oxo-1-isobenzofuranyl)phosphonate
Olapali Intermediate 1dimethyl (3-oxo-1,3-diF7Q5H4GD72SCHEMBL1689399SCHEMBL29655180Dimethyl(3-oxo-1,3-dihydroisobenzofuran-1-yl)phosphonateDTXSID60455870KEKUNQAVGWOYDW-UHFFFAOYSA-N
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 321
Physicochemical properties
- Melting point
- 97 · 97-99℃
- Boiling point
- 402 · 402.0±45.0 °C(Predicted)
- Density
- 1.35 · 1.35
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- solid
- color
- White
- InChI
- InChI=1S/C10H11O5P/c1-13-16(12,14-2)10-8-6-4-3-5-7(8)9(11)15-10/h3-6,10H,1-2H3
- InChIKey
- KEKUNQAVGWOYDW-UHFFFAOYSA-N
- SMILES
- P(C1C2=C(C=CC=C2)C(=O)O1)(=O)(OC)OC
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H302+H312+H332-H315
- Precautionary statements
- 280 · P280-P301+P312-P362+P364
- HS Code
- 2932990090 · 2932990090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2932990090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H335-H302+H312+H332-H315
- Precautionary statements
- P280-P301+P312-P362+P364
Chemistry & industry
Applications
Description3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid can be used as a pharmaceutical intermediate for pharmaceutical synthesis experiments.
UsesDimethyl (3-oxo-1,3-dihydroisobenzofuran-1-yl)phosphonate is a reagent used in the synthesis of 4-[3-(4-Cyclopropanecarbonylpiperazine-1-carbonyl)-4-fluorobenzyl]-2H-phthalazin-1-one, an inhibitor of both PARP-1 AND PARP-2 that shows standalone activity against BRCA1-deficient breast cancer cell lines.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
33 records
Compound notes
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