3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid CAS#: 61260-15-9; ChemWhat Code: 909857

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid
IUPAC Name3-dimethoxyphosphoryl-3H-2-benzofuran-1-one
Molecular Structure
CAS Registry Number 61260-15-9
EINECS NumberNo data available
MDL NumberMFCD16883476
Beilstein Registry NumberNo data available
Synonymsdimethyl (3-oxo-1,3-dihydroisobenzofuran-1-yl)phosphonatedimethyl phthalide-3-phosphonate(3-oxo-1,3-dihydro-isobenzofuran-1-yl)phosphonic acid dimethyl ester(3-oxo-1,3-dihydroisobenzofuran-1-yl) dimethyl phosphonate
Molecular FormulaC10H11O5P
Molecular Weight242.167
InChIInChI=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
InChI KeyKEKUNQAVGWOYDW-UHFFFAOYSA-N
Canonical SMILESCOP(=O)(OC)C1OC(=O)c2ccccc21
Patent Information
Patent IDTitlePublication Date
CN114276301Intermediate compound of PARP inhibitor as well as preparation method and application of intermediate compound2022
US2013/224107HETEROCYCLIC DERIVATES, PREPARATION PROCESSES AND MEDICAL USES THEREOFS2013

Physical Data

AppearanceWhite powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C Solvent (Melting Point)
96.1 – 98.2ethanol
87 – 88dichloromethane, diethyl ether
90 – 92
97 – 99CH2Cl2, diethyl ether
87.1 – 88.2

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Coupling NucleiSolvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hchloroform-d1
Chemical shifts, Spectrum1H31Pchloroform-d126.84600
Chemical shifts13Cdimethylsulfoxide-d6126
Chemical shifts1HCD3OD400
3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid CAS#: 61260-15-9 NMRHNMR-of-3-oxo-13-dihydroisobenzofuran-1-ylphosphonic-acid-CAS-61260-15-9
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °C
BandsKBr1775 cm**(-1)
Bandsnujol1760 cm**(-1)
Spectrum
Description (Mass Spectrometry)
electrospray ionisation (ESI), spectrum
liquid chromatography mass spectrometry (LCMS), electrospray ionisation (ESI), spectrum
high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), spectrum
electron impact (EI), spectrum
LCMS (Liquid chromatography mass spectrometry)
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
Absorption maximaethanol229, 276, 283, 29810233, 2138, 2138, 6310

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid CAS# 61260-15-9
Route of Synthesis (ROS) of 3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid CAS#: 61260-15-9
ConditionsYield
Stage #1: Dimethyl phosphite; 2-Formylbenzoic acid With sodium methylate In methanol at 0 – 20℃; for 2h; Inert atmosphere;
Stage #2: With methanesulfonic acid In methanol for 0.5h; Inert atmosphere;
96%
Stage #1: Dimethyl phosphite; 2-Formylbenzoic acid With sodium In methanol at 0 – 20℃; for 6h;
Stage #2: With methanesulfonic acid In methanol for 0.5h;
96%
With potassium carbonate In water at 20 – 30℃; for 2h; Temperature; Reagent/catalyst;96.4%

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP261, 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
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight242.168
logP0.902
HBA5
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)71.64
Rotatable Bond (RotB)3
Matching Veber Rules2
Use Pattern
Dimethyl (3-oxo-1,3-dihydroisobenzofuran-1-yl)phosphonate (CAS 61260-15-9) is primarily used as a pharmaceutical intermediate, especially in the synthesis of anticancer drugs such as mitoxantrone derivatives.

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