chempirical

Methyl 2-bromo-3-methylbenzoate

C9H9BrO2CAS 131001-86-0229.07 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
logP
2.54Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
131001-86-0
SMILES
CC1=C(C(=CC=C1)C(=O)OC)Br
InChIKey
QAOFGUXVDAZKBW-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5H,1-2H3

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Work with Methyl 2-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 2-methylbenzoate89-71-467 % similar 2-Carbomethoxy-6-methylaniline22223-49-064 % similar Methyl o-cresotinate23287-26-562 % similar Methyl 2-bromobenzoate610-94-657 % similar Dimethyl phthalate131-11-356 % similar Methyl 3-methyl-2-nitrobenzoate5471-82-955 % similar Methyl 3-bromo-2-fluorobenzoate206551-41-954 % similar Methyl 5-bromo-2-methylbenzoate79669-50-454 % 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 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 2-(Bromomethyl)-1,4-benzodioxane2164-34-3

Elsewhere

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