chempirical

Ethyl 4-iodobenzoate

C9H9IO2CAS 51934-41-9276.07 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
Melting point
267 °C
Boiling point
126.5 °C (at 4 Torr)
logP
2.47Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
51934-41-9
SMILES
CCOC(=O)c1ccc(I)cc1
InChIKey
YCBJOQUNPLTBGG-UHFFFAOYSA-N
InChI
InChI=1S/C9H9IO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3

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Names and synonyms

11 names
  • Benzoic acid, 4-iodo-, ethyl ester
  • Benzoic acid, p-iodo-, ethyl ester
  • Ethyl p-iodobenzoate
  • 4-(Ethoxycarbonyl)phenyl iodide
  • p-(Ethoxycarbonyl)iodobenzene
  • 4-Iodobenzoic acid ethyl ester
  • 4-Carbethoxyphenyl iodide
  • 4-Ethoxycarbonyl-1-iodobenzene
  • 1-Iodo-4-(ethoxycarbonyl)benzene
  • 4-Ethoxycarbonyliodobenzene
  • 1-Ethyl-4-iodobenzoate

Work with Ethyl 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

Diethyl terephthalate636-09-978 % similar Ethyl 4-methylbenzoate94-08-666 % similar Ethyl benzoate93-89-065 % similar Ethylparaben120-47-864 % similar Ethyl 4-ethoxybenzoate23676-09-764 % similar Ethyl 4-fluorobenzoate451-46-764 % similar Ethyl 4-bromobenzoate5798-75-464 % similar Ethyl 4-chlorobenzoate7335-27-564 % similar

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

Same formula

Ethyl 2-iodobenzoate1829-28-3

Elsewhere

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