chempirical

Ethyl 4-bromobenzoate

C9H9BrO2CAS 5798-75-4229.07 g/mol

Open in Covalent MOL file
OOBr
Aryl halideEster

Properties

Molecular formula
C9H9BrO2
Molar mass
229.07 g/mol
Exact mass
227.9786 Da
Boiling point
263 °C
logP
2.63Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
5798-75-4
SMILES
CCOC(=O)c1ccc(Br)cc1
InChIKey
XZIAFENWXIQIKR-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3

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Names and synonyms

9 names
  • Benzoic acid, 4-bromo-, ethyl ester
  • Benzoic acid, p-bromo-, ethyl ester
  • Ethyl p-bromobenzoate
  • p-(Ethoxycarbonyl)phenyl bromide
  • 4-Bromobenzoic acid ethyl ester
  • 4-Carbethoxyphenyl bromide
  • NSC 67387
  • 4-(Ethoxycarbonyl)-1-bromobenzene
  • p-Bromobenzoic acid ethyl ester

Work with Ethyl 4-bromobenzoate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diethyl terephthalate636-09-978 % similar Ethylparaben120-47-869 % similar Ethyl 3-bromobenzoate24398-88-768 % similar Ethyl 4-methylbenzoate94-08-666 % similar Ethyl 4-bromomethylbenzoate26496-94-665 % similar Ethyl benzoate93-89-065 % similar Ethyl 4-ethoxybenzoate23676-09-764 % similar Ethyl 4-fluorobenzoate451-46-764 % similar

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

Same formula

Methyl 3-bromo-4-methylbenzoate104901-43-1 2-(4-Bromophenyl)-1,3-dioxolane10602-01-4 Methyl 3-(bromomethyl)benzoate1129-28-8 Methyl 2-bromo-3-methylbenzoate131001-86-0 4-(Bromomethyl)phenylacetic acid13737-36-5 Methyl 2-(3-bromophenyl)acetate150529-73-0 3-(4-Bromophenyl)propionic acid1643-30-7 2-(3-Bromophenyl)-1,3-dioxolane17789-14-9

Elsewhere

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