chempirical

Ethyl 4-fluorobenzoate

C9H9FO2CAS 451-46-7168.17 g/mol

Open in Covalent MOL file
OOF
Aryl halideEster

Properties

Molecular formula
C9H9FO2
Molar mass
168.17 g/mol
Exact mass
168.0587 Da
Melting point
26 °C
Boiling point
210 °C
logP
2.00Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
451-46-7
SMILES
CCOC(=O)c1ccc(F)cc1
InChIKey
UMPRJGKLMUDRHL-UHFFFAOYSA-N
InChI
InChI=1S/C9H9FO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3

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Names and synonyms

6 names
  • Benzoic acid, 4-fluoro-, ethyl ester
  • Benzoic acid, p-fluoro-, ethyl ester
  • Ethyl p-fluorobenzoate
  • 4-Fluorobenzoic acid ethyl ester
  • 4-Carbethoxyphenyl fluoride
  • NSC 190692

Work with Ethyl 4-fluorobenzoate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diethyl terephthalate636-09-978 % similar Ethyl 4-methylbenzoate94-08-666 % similar Ethyl 4-chloromethylbenzoate1201-90-765 % similar Ethyl benzoate93-89-065 % similar Ethylparaben120-47-864 % similar Ethyl 4-ethoxybenzoate23676-09-764 % similar Ethyl 4-iodobenzoate51934-41-964 % similar Ethyl 4-bromobenzoate5798-75-464 % similar

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

Same formula

Ethyl o-fluorobenzoate443-26-5 Ethyl 3-fluorobenzoate451-02-5 1-(3-Fluoro-4-methoxyphenyl)ethanone455-91-4 3-(3-Fluorophenyl)propionic acid458-45-7 3-(4-Fluorophenyl)propionic acid459-31-4 1-(4-Fluoro-2-methoxyphenyl)ethanone51788-80-8 2-Fluoro-4-methylbenzeneacetic acid518070-28-5 1-(4-Fluoro-3-methoxyphenyl)ethanone64287-19-0

Elsewhere

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