Methyl 3-iodo-4-methylbenzoate

C₉H₉IO₂CAS 90347-66-3276.07 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: 2.39Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

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

90347-66-3

SMILES

CC1=C(C=C(C=C1)C(=O)OC)I

InChIKey

NKMHAOTZPFVSPC-UHFFFAOYSA-N

InChI

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

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Work with Methyl 3-iodo-4-methylbenzoate

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 3,4-dimethylbenzoate38404-42-172 % similar Methyl 4-amino-3-iodobenzoate19718-49-167 % similar Methyl 3-iodo-4-methoxybenzoate35387-93-067 % similar Methyl 3-bromo-4-methylbenzoate104901-43-164 % similar Methyl 3-amino-4-methylbenzoate18595-18-164 % similar 3-Bromo-4-iodobenzoic acid methyl ester249647-24-364 % similar Methyl 3-methoxy-4-methylbenzoate3556-83-064 % similar Methyl 3-hydroxy-4-methylbenzoate3556-86-364 % 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 Ethyl 3-iodobenzoate58313-23-8 3'-Iodo-4'-methoxyacetophenone79324-77-9

Elsewhere

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