chempirical

Ethyl 2-iodobenzoate

C9H9IO2CAS 1829-28-3276.07 g/mol

Open in Covalent MOL file
OOI
Aryl halideEster

Properties

Molecular formula
C9H9IO2
Molar mass
276.07 g/mol
Exact mass
275.9647 Da
Boiling point
120–125 °C (at 2.5 Torr)
logP
2.47Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
1829-28-3
SMILES
CCOC(=O)c1ccccc1I
InChIKey
QOUFDDUDXYJWHV-UHFFFAOYSA-N
InChI
InChI=1S/C9H9IO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3

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Names and synonyms

6 names
  • Benzoic acid, 2-iodo-, ethyl ester
  • Benzoic acid, o-iodo-, ethyl ester
  • Ethyl o-iodobenzoate
  • 2-Iodobenzoic acid ethyl ester
  • 2-(Ethoxycarbonyl)iodobenzene
  • o-Iodobenzoic acid ethyl ester

Work with Ethyl 2-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

Diethyl phthalate84-66-273 % similar Ethyl 2-methylbenzoate87-24-168 % similar Ethyl 2-bromobenzoate6091-64-163 % similar Methyl 2-iodobenzoate610-97-962 % similar Ethyl salicylate118-61-661 % similar Ethyl 2-ethoxybenzoate6290-24-061 % similar Ethyl o-chlorobenzoate7335-25-361 % similar Ethyl 2-aminobenzoate87-25-261 % similar

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

Same formula

Ethyl 4-iodobenzoate51934-41-9

Elsewhere

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