chempirical

Ethyl 3-bromobenzoate

C9H9BrO2CAS 24398-88-7229.07 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
261 °C
logP
2.63Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
24398-88-7
SMILES
CCOC(=O)c1cccc(Br)c1
InChIKey
QAUASTLEZAPQTB-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3

Weigh it out

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

Names and synonyms

5 names
  • Benzoic acid, 3-bromo-, ethyl ester
  • Benzoic acid, m-bromo-, ethyl ester
  • Ethyl m-bromobenzoate
  • 3-(Ethoxycarbonyl)phenyl bromide
  • 3-Bromobenzoic acid ethyl ester

Work with Ethyl 3-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

1,3-Diethyl 1,3-benzenedicarboxylate636-53-377 % similar Ethyl 4-bromobenzoate5798-75-468 % similar Ethyl m-chlorobenzoate1128-76-367 % similar Ethyl 3-methylbenzoate120-33-267 % similar Ethyl 3-fluorobenzoate451-02-567 % similar Ethyl 3-aminobenzoate582-33-265 % similar Ethyl 3-hydroxybenzoate7781-98-865 % similar Ethyl benzoate93-89-064 % 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 4-bromo-3-methylbenzoate148547-19-7 Methyl 2-(3-bromophenyl)acetate150529-73-0 3-(2-Bromophenyl)propionic acid15115-58-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook