chempirical

Ethyl 3-fluorobenzoate

C9H9FO2CAS 451-02-5168.17 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
Density
1.1164 g/mL (at 40 °C)
Boiling point
94–95 °C (at 16 Torr)
logP
2.00Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
451-02-5
SMILES
CCOC(=O)c1cccc(F)c1
InChIKey
SMMIKBXLEWTSJD-UHFFFAOYSA-N
InChI
InChI=1S/C9H9FO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3

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Names and synonyms

3 names
  • Benzoic acid, 3-fluoro-, ethyl ester
  • Benzoic acid, m-fluoro-, ethyl ester
  • 3-Fluorobenzoic acid ethyl ester

Work with Ethyl 3-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3-Diethyl 1,3-benzenedicarboxylate636-53-377 % similar Ethyl m-chlorobenzoate1128-76-367 % similar Ethyl 3-methylbenzoate120-33-267 % similar Ethyl 3-bromobenzoate24398-88-767 % similar Ethyl 3-aminobenzoate582-33-265 % similar Ethyl 3-hydroxybenzoate7781-98-865 % similar Ethyl 3-(trifluoromethyl)benzoate76783-59-064 % similar Ethyl benzoate93-89-064 % similar

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

Same formula

Ethyl o-fluorobenzoate443-26-5 Ethyl 4-fluorobenzoate451-46-7 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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