Benzoic acid,4-bromo-2-methyl-,methyl ester

C₉H₉BrO₂CAS 99548-55-7229.07 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₉H₉BrO₂
Molar mass: 229.07 g/mol
Exact mass: 227.9786 Da
logP: 2.54Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

99548-55-7

SMILES

CC1=C(C=CC(=C1)Br)C(=O)OC

InChIKey

CYEXEOXALMJXDI-UHFFFAOYSA-N

InChI

InChI=1S/C9H9BrO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

1 names

Methyl 4-bromo-2-methylbenzoate

Work with Benzoic acid,4-bromo-2-methyl-,methyl ester

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 5-bromo-2-methylbenzoate79669-50-476 % similar Methyl 2-amino-4-bromobenzoate135484-83-267 % similar Methyl 4-hydroxy-2-methylbenzoate57556-31-767 % similar Methyl 4-bromo-2-methoxybenzoate139102-34-465 % similar 4-Bromo-2-fluoro-benzoic acid methyl ester179232-29-265 % similar Methyl 5-bromo-2-iodobenzoate181765-86-665 % similar 4-Bromo-2-chlorobenzoic acid methyl ester185312-82-765 % similar Methyl 2,5-dibromobenzoate57381-43-864 % 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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