tert-Butyl 4-iodobenzoate

C₁₁H₁₃IO₂CAS 120363-13-5304.13 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₁₁H₁₃IO₂
Molar mass: 304.13 g/mol
Exact mass: 303.9960 Da
logP: 3.25Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

120363-13-5

SMILES

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

InChIKey

QHHNHUWOOFETNQ-UHFFFAOYSA-N

InChI

InChI=1S/C11H13IO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with tert-Butyl 4-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

1,1-Dimethylethyl 4-methylbenzoate13756-42-866 % similar 1,1-Dimethylethyl 4-hydroxybenzoate25804-49-364 % similar Methyl 4-iodobenzoate619-44-359 % similar tert-Butyl 4-(bromomethyl)benzoate108052-76-258 % similar tert-Butyl 4-(chloromethyl)benzoate121579-86-058 % similar 1,1-Dimethylethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate850568-72-855 % similar Ethyl 4-iodobenzoate51934-41-954 % similar 4-Iodoacetophenone13329-40-345 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook