Methyl 5-bromo-2-methylbenzoate

C9H9BrO2CAS 79669-50-4229.07 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
Melting point
45–47 °C
logP
2.54Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 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
79669-50-4
SMILES
COC(=O)c1cc(Br)ccc1C
InChIKey
FDCYLMYCHALQJR-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c1-6-3-4-7(10)5-8(6)9(11)12-2/h3-5H,1-2H3

Weigh it out

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Names and synonyms

6 names
  • NSC 243705
  • Benzoic acid, 5-bromo-2-methyl-, methyl ester
  • o-Toluic acid, 5-bromo-, methyl ester
  • Methyl 5-bromo-o-toluate
  • Methyl 3-bromo-6-methylbenzoate
  • 5-Bromo-2-methylbenzoic acid methyl ester

Work with Methyl 5-bromo-2-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

Benzoic acid,4-bromo-2-methyl-,methyl ester99548-55-776 % similar Methyl 5-bromo-2-iodobenzoate181765-86-669 % similar Methyl 2,5-dibromobenzoate57381-43-869 % similar 5-Bromo-2-hydroxybenzoic acid methyl ester4068-76-265 % similar Methyl 2-amino-5-bromobenzoate52727-57-865 % similar Methyl 2-amino-4-bromobenzoate135484-83-262 % similar Methyl 5-bromo-2-formylbenzoate1016163-89-562 % similar Methyl 4-bromo-2-methoxybenzoate139102-34-461 % 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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