3-Oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid

C₁₀H₁₁O₅PCAS 61260-15-9242.17 g/mol

Open in Covalent MOL file

Ester Lactone Phosphonate

Properties

Molecular formula: C₁₀H₁₁O₅P
Molar mass: 242.17 g/mol
Exact mass: 242.0344 Da
logP: 2.34Crippen estimate
Polar surface area: 61.8 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

61260-15-9

SMILES

COP(=O)(C1C2=CC=CC=C2C(=O)O1)OC

InChIKey

KEKUNQAVGWOYDW-UHFFFAOYSA-N

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

Weigh it out

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Names and synonyms

1 names

Dimethyl (3-oxo-1,3-dihydro-2-benzofuran-1-yl)phosphonate

Work with 3-Oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Bromophthalide6940-49-448 % similar 3-Phenylphthalide5398-11-846 % similar Diisopropyl phthalate605-45-844 % similar Butylphthalide6066-49-543 % similar Isocarbophos24353-61-542 % similar 1,3-Dihydro-3-oxo-1-isobenzofuranacetic acid4743-58-241 % similar Dimethyl phthalate131-11-339 % similar Isopropyl salicylate607-85-238 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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