Ethyl 2-bromobenzoate

C9H9BrO2CAS 6091-64-1229.07 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
254.5 °C
logP
2.63Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
6091-64-1
SMILES
CCOC(=O)c1ccccc1Br
InChIKey
BIHHBTVQFPVSTE-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3

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Names and synonyms

7 names
  • Benzoic acid, 2-bromo-, ethyl ester
  • Benzoic acid, o-bromo-, ethyl ester
  • Ethyl o-bromobenzoate
  • o-(Ethoxycarbonyl)phenyl bromide
  • o-Bromobenzoic acid ethyl ester
  • 2-Bromobenzoic acid ethyl ester
  • NSC 10122

Work with Ethyl 2-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 phthalate84-66-276 % similar Diethyl 2,5-dibromobenzene-1,4-dicarboxylate18013-97-369 % similar Ethyl 3-bromopyridine-4-carboxylate13959-01-865 % similar Ethyl 2-methylbenzoate87-24-165 % similar Ethyl salicylate118-61-663 % similar Ethyl 2-iodobenzoate1829-28-363 % similar Ethyl o-fluorobenzoate443-26-563 % similar Ethyl 2-ethoxybenzoate6290-24-063 % 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

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