Dimethyl 5-iodoisophthalate

C₁₀H₉IO₄CAS 51839-15-7320.08 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₁₀H₉IO₄
Molar mass: 320.08 g/mol
Exact mass: 319.9546 Da
logP: 1.86Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
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

51839-15-7

SMILES

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

InChIKey

DIAONVDUSXRXCE-UHFFFAOYSA-N

InChI

InChI=1S/C10H9IO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3

Weigh it out

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Work with Dimethyl 5-iodoisophthalate

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-bromo-5-iodobenzoate188813-07-277 % similar Trimethyl 1,3,5-benzenetricarboxylate2672-58-475 % similar Methyl 3-iodobenzoate618-91-768 % similar Methyl 4-iodobenzoate619-44-366 % similar Dimethyl 5-bromoisophthalate51760-21-562 % similar Dimethyl 5-hydroxyisophthalate13036-02-760 % similar Dimethyl 5-chloroisophthalate20330-90-960 % similar 5-Aminoisophthalic acid dimethyl ester99-27-460 % similar

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

Elsewhere

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