(S)-5-Fluoro-3-methylisobenzofuran-1(3H)-one

C9H7FO2CAS 1803573-19-4166.15 g/mol

Open in Covalent MOL file
FOO
Aryl halideEsterLactone

Properties

Molecular formula
C9H7FO2
Molar mass
166.15 g/mol
Exact mass
166.0430 Da
logP
2.06Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0
Stereocentres
Sin SMILES atom order

Hazards

Not classified as hazardous under GHS by 2 ECHA notifiers. Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
1803573-19-4
SMILES
C[C@H]1C2=C(C=CC(=C2)F)C(=O)O1
InChIKey
GZPUPDFZOLCBAD-YFKPBYRVSA-N
InChI
InChI=1S/C9H7FO2/c1-5-8-4-6(10)2-3-7(8)9(11)12-5/h2-5H,1H3/t5-/m0/s1

Weigh it out

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Work with (S)-5-Fluoro-3-methylisobenzofuran-1(3H)-one

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

Methyl 2-[(1R)-1-[(2-aminopyridin-3-yl)oxy]ethyl]-4-fluorobenzoate1454847-99-450 % similar Methyl 2-amino-4-fluorobenzoate2475-81-249 % similar 4-Fluorophthalic anhydride319-03-949 % similar Methyl 4-fluoro-2-methoxybenzoate204707-42-648 % similar Methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate1454848-00-047 % similar Methyl 2,4-difluorobenzoate106614-28-246 % similar Methyl 2-amino-5-fluorobenzoate319-24-444 % similar Methyl 4-fluorosalicylate392-04-144 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

7-Fluoro-4-chromanone113209-68-0 4-Fluoro-7-hydroxy-1-indanone136191-16-7 trans-4-Fluorocinnamic acid14290-86-9 (2E)-3-(3-Fluorophenyl)-2-propenoic acid20595-30-6 2-Fluoro-3-phenyl-2-propenoic acid350-90-3 3-(2-Fluorophenyl)-2-propenoic acid451-69-4 3-(3-Fluorophenyl)-2-propenoic acid458-46-8 3-(4-Fluorophenyl)-2-propenoic acid459-32-5

Elsewhere

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