Methyl 4-(bromomethyl)-3-methoxybenzoate

C₁₀H₁₁BrO₃CAS 70264-94-7259.10 g/mol

Open in Covalent MOL file

Alkyl halide Ester Ether

Properties

Molecular formula: C₁₀H₁₁BrO₃
Molar mass: 259.10 g/mol
Exact mass: 257.9892 Da
Melting point: 87–89 °C
logP: 2.38Crippen estimate
Polar surface area: 35.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Danger

H315 Causes skin irritationSkin corrosion/irritation
H317 May cause an allergic skin reactionSensitization, Skin
H318 Causes serious eye damageSerious eye damage/eye irritation
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 607-328-00-9), via PubChem.

Precautionary statements

P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, P333+P317, P362+P364, P391, P501

Identifiers

CAS number

70264-94-7

SMILES

COC(=O)c1ccc(CBr)c(OC)c1

InChIKey

UXSNXOMMJXTFEG-UHFFFAOYSA-N

InChI

InChI=1S/C10H11BrO3/c1-13-9-5-7(10(12)14-2)3-4-8(9)6-11/h3-5H,6H2,1-2H3

Weigh it out

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

Names and synonyms

5 names

Benzoic acid, 4-(bromomethyl)-3-methoxy-, methyl ester
4-(Bromomethyl)-3-methoxybenzoic acid methyl ester
3-Methoxy-4-(bromomethyl)benzoic acid methyl ester
Methyl 4-(bromomethyl)-3-(methyloxy)benzoate
Methyl 4-(2-bromoethyl)-3-methoxybenzoate

Work with Methyl 4-(bromomethyl)-3-methoxybenzoate

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 3,4-dimethoxybenzoate2150-38-165 % similar 4-Bromo-3-bromomethyl-benzoic acid methyl ester142031-67-263 % similar Methyl 3-methoxy-4-methylbenzoate3556-83-060 % similar Methyl 4-amino-3-methoxybenzoate41608-64-460 % similar Methyl 3-bromo-4-methoxybenzoate35450-37-459 % similar Methyl vanillate3943-74-659 % similar Methyl 4-(bromomethyl)benzoate2417-72-356 % similar Methyl 3-amino-4-methoxybenzoate24812-90-656 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Bromo-2',5'-dimethoxyacetophenone1204-21-3 2-Bromo-1-(3,4-dimethoxyphenyl)ethanone1835-02-5 2-Bromo-1-(2,4-dimethoxyphenyl)ethanone60965-26-6

Elsewhere

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