Ethyl 5-bromo-2-chlorobenzoate

C₉H₈BrClO₂CAS 76008-73-6263.51 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₉H₈BrClO₂
Molar mass: 263.51 g/mol
Exact mass: 261.9396 Da
Boiling point: 128–130 °C (at 1 Torr)
logP: 3.28Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

76008-73-6

SMILES

CCOC(=O)c1cc(Br)ccc1Cl

InChIKey

AMGWDYLEMSMUIO-UHFFFAOYSA-N

InChI

InChI=1S/C9H8BrClO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3

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Names and synonyms

2 names

Benzoic acid, 5-bromo-2-chloro-, ethyl ester
5-Bromo-2-chlorobenzoic acid ethyl ester

Work with Ethyl 5-bromo-2-chlorobenzoate

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

Ethyl 2,5-dichlorobenzoate35112-27-769 % similar Ethyl o-chlorobenzoate7335-25-366 % similar Ethyl 3-bromobenzoate24398-88-760 % similar Ethyl 2-chloro-5-nitrobenzoate16588-17-359 % similar (5-Bromo-2-chlorophenyl)(4-ethoxyphenyl)methanone461432-22-457 % similar Ethyl 2,4-dichlorobenzoate56882-52-157 % similar Ethyl 4-bromobenzoate5798-75-456 % similar Diethyl 2,5-dibromobenzene-1,4-dicarboxylate18013-97-354 % similar

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

Same formula

Methyl 2-bromo-2-(4-chlorophenyl)acetate24091-92-7 Methyl α-bromo-2-chlorobenzeneacetate85259-19-4

Elsewhere

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