3-Phenyl-5(4H)-isoxazolone

C9H7NO2CAS 1076-59-1161.16 g/mol

Open in Covalent MOL file
ONO
Oxime

Properties

Molecular formula
C9H7NO2
Molar mass
161.16 g/mol
Exact mass
161.0477 Da
Melting point
151–152 °C
logP
1.34Crippen estimate
Polar surface area
38.7 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
1076-59-1
SMILES
O=C1CC(c2ccccc2)=NO1
InChIKey
IHKNLPPRTQQACK-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-5H,6H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names
  • 5(4H)-Isoxazolone, 3-phenyl-
  • 2-Isoxazolin-5-one, 3-phenyl-
  • 3-Phenyl-2-isoxazolin-5-one
  • 3-Phenyl-δ2-5-isoxazolinone
  • 3-Phenyl-5-isoxazolone
  • 4,5-Dihydro-3-phenyl-5-isoxazolone
  • NSC 33592
  • NSC 54827
  • NSC 60969
  • 3-Phenyl-4,5-dihydroisoxazol-5-one
  • 3-Phenyl-4H-1,2-oxazol-5-one
  • 3-Phenyl-4,5-dihydro-1,2-oxazol-5-one

Work with 3-Phenyl-5(4H)-isoxazolone

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

Dibenzoylmethane120-46-743 % similar 2,5-Cyclohexadiene-1,4-dione 1,4-bis(O-benzoyloxime)120-52-543 % similar Methyl N-(diphenylmethylidene)glycinate81167-39-742 % similar Ethyl benzoylacetate94-02-042 % similar Dibenzyl malonate15014-25-241 % similar N-(Diphenylmethylene)glycine ethyl ester69555-14-240 % similar Methyl 3-benzoylpropionate25333-24-839 % similar Diphenyl succinate621-14-739 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

8-Hydroxyquinoline N-oxide1127-45-3 7-Methylisatin1127-59-9 Methyl 4-cyanobenzoate1129-35-7 Azlactone1199-01-5 Methyl m-cyanobenzoate13531-48-1 Indole-2-carboxylic acid1477-50-5 8-Hydroxyquinolin-2(1H)-one15450-76-7 3-Aminocoumarin1635-31-0

Elsewhere

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