chempirical

Fluoroaspirin

C9H7FO4CAS 364-71-6198.15 g/mol

Open in Covalent MOL file
OFOOHO
Alkyl halideCarboxylic acidEster

Properties

Molecular formula
C9H7FO4
Molar mass
198.15 g/mol
Exact mass
198.0328 Da
Melting point
131.6 °C
logP
1.26Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Identifiers

CAS number
364-71-6
SMILES
O=C(CF)Oc1ccccc1C(=O)O
InChIKey
ISJRKJAXVBVDDK-UHFFFAOYSA-N
InChI
InChI=1S/C9H7FO4/c10-5-8(11)14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,12,13)

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Names and synonyms

6 names
  • Benzoic acid, 2-[(2-fluoroacetyl)oxy]-
  • Salicylic acid, 2-fluoroacetate
  • Benzoic acid, 2-[(fluoroacetyl)oxy]-
  • 2-[(2-Fluoroacetyl)oxy]benzoic acid
  • 2-[(Fluoroacetyl)oxy]benzoic acid
  • 2-(2-Fluoroacetoxy)benzoic acid

Work with Fluoroaspirin

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

Aspirin50-78-256 % similar O-Anisic acid579-75-953 % similar 2-Ethoxybenzoic acid134-11-253 % similar Salicylsalicylic acid552-94-352 % similar 2-Phenoxybenzoic acid2243-42-751 % similar 2-(Benzyloxy)benzoic acid14389-86-751 % similar 2-(Carboxymethoxy)benzoic acid635-53-051 % similar 2-Propoxybenzoic acid2100-31-450 % similar

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

Elsewhere

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