Methyl 3,5-dibromo-4-methylbenzoate

C₉H₈Br₂O₂CAS 74896-66-5307.97 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₉H₈Br₂O₂
Molar mass: 307.97 g/mol
Exact mass: 305.8891 Da
logP: 3.31Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 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

74896-66-5

SMILES

COC(=O)c1cc(Br)c(C)c(Br)c1

InChIKey

SRLAXDDPVYZYNI-UHFFFAOYSA-N

InChI

InChI=1S/C9H8Br2O2/c1-5-7(10)3-6(4-8(5)11)9(12)13-2/h3-4H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

Benzoic acid, 3,5-dibromo-4-methyl-, methyl ester
p-Toluic acid, 3,5-dibromo-, methyl ester
3,5-Dibromo-4-methyl-benzoic acid methyl ester

Work with Methyl 3,5-dibromo-4-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 3,5-dibromo-4-hydroxybenzoate41727-47-367 % similar Methyl 3-bromo-4-methylbenzoate104901-43-163 % similar Methyl 3,5-dibromobenzoate51329-15-861 % similar Dimethyl 5-bromoisophthalate51760-21-561 % similar Trimethyl benzene-1,3,5-tricarboxylate2672-58-461 % similar 1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate18643-86-260 % similar Methyl 4-bromo-3-methylbenzoate148547-19-758 % similar 3-Bromo-4-iodobenzoic acid methyl ester249647-24-358 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromo-3-bromomethyl-benzoic acid methyl ester142031-67-2 Methyl 3-bromo-2-(bromomethyl)benzoate337536-14-8 2,3-Dibromo-3-phenylpropanoic acid6286-30-2 Methyl 4-bromo-2-(bromomethyl)benzoate78471-43-9

Elsewhere

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