Ethyl 4-bromo-3-methylbenzoate

C10H11BrO2CAS 160313-69-9243.10 g/mol

Open in Covalent MOL file
OOBr
Aryl halideEster

Properties

Molecular formula
C10H11BrO2
Molar mass
243.10 g/mol
Exact mass
241.9942 Da
logP
2.93Crippen 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, 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
160313-69-9
SMILES
CCOC(=O)c1ccc(Br)c(C)c1
InChIKey
GIGDAWLJINYIFV-UHFFFAOYSA-N
InChI
InChI=1S/C10H11BrO2/c1-3-13-10(12)8-4-5-9(11)7(2)6-8/h4-6H,3H2,1-2H3

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Names and synonyms

2 names
  • Benzoic acid, 4-bromo-3-methyl-, ethyl ester
  • 4-Bromo-3-methylbenzoic acid ethyl ester

Work with Ethyl 4-bromo-3-methylbenzoate

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

Methyl 4-bromo-3-methylbenzoate148547-19-766 % similar Diethyl terephthalate636-09-959 % similar Ethyl 4-bromobenzoate5798-75-458 % similar Ethyl 3-bromobenzoate24398-88-757 % similar 1,3-Diethyl 1,3-benzenedicarboxylate636-53-357 % similar Diethyl 2,5-dibromobenzene-1,4-dicarboxylate18013-97-355 % similar Ethyl 4-methylbenzoate94-08-655 % similar Ethyl protocatechuate3943-89-355 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(4-Bromomethyl)phenylpropionic acid111128-12-2 Methyl 4-(2-bromoethyl)benzoate136333-97-6 Ethyl 2-(4-bromophenyl)acetate14062-25-0 Ethyl 4-(bromomethyl)benzoate26496-94-6 Ethyl α-bromobenzeneacetate2882-19-1 2-(4-Bromophenyl)-2-methylpropanoic acid32454-35-6 4-(4-Bromophenyl)butanoic acid35656-89-4 Methyl 3-(2-bromophenyl)propanoate66191-86-4

Elsewhere

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