Ethyl 3-iodobenzoate

C₉H₉IO₂CAS 58313-23-8276.07 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₉H₉IO₂
Molar mass: 276.07 g/mol
Exact mass: 275.9647 Da
logP: 2.47Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

58313-23-8

SMILES

CCOC(=O)C1=CC(=CC=C1)I

InChIKey

POGCXCWRMMXDAQ-UHFFFAOYSA-N

InChI

InChI=1S/C9H9IO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3

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Work with Ethyl 3-iodobenzoate

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-benzenedicarboxylate636-53-375 % similar Ethyl m-chlorobenzoate1128-76-365 % similar Ethyl 3-methylbenzoate120-33-265 % similar Ethyl 3-bromobenzoate24398-88-765 % similar Ethyl 3-fluorobenzoate451-02-565 % similar Methyl 3-iodobenzoate618-91-764 % similar Ethyl 3-aminobenzoate582-33-263 % similar Ethyl 3-hydroxybenzoate7781-98-863 % similar

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

Same formula

3-(4-Iodophenyl)propionic acid1643-29-4 Ethyl 2-iodobenzoate1829-28-3 Ethyl 4-iodobenzoate51934-41-9 Methyl 4-iodo-3-methylbenzoate5471-81-8 3'-Iodo-4'-methoxyacetophenone79324-77-9 Methyl 3-iodo-4-methylbenzoate90347-66-3

Elsewhere

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