Methyl 4-iodo-3-methylbenzoate

C₉H₉IO₂CAS 5471-81-8276.07 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: 2.39Crippen 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

5471-81-8

SMILES

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

InChIKey

HCSGWQGKCVQIRM-UHFFFAOYSA-N

InChI

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

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Work with Methyl 4-iodo-3-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 3-Bromo-4-iodobenzoic acid methyl ester249647-24-369 % similar Methyl 3-hydroxy-4-iodobenzoate157942-12-667 % similar Methyl 3-amino-4-iodobenzoate412947-54-767 % similar 4-Chloro-3-methylbenzoic acid methyl ester91367-05-466 % similar Methyl 4-bromo-3-methylbenzoate148547-19-764 % similar Methyl 4-amino-3-methylbenzoate18595-14-764 % similar Methyl 4-amino-3-iodobenzoate19718-49-162 % 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 Ethyl 3-iodobenzoate58313-23-8 3'-Iodo-4'-methoxyacetophenone79324-77-9 Methyl 3-iodo-4-methylbenzoate90347-66-3

Elsewhere

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