1-Bromo-3,4,5-trimethoxybenzene

C₉H₁₁BrO₃CAS 2675-79-8247.09 g/mol

Open in Covalent MOL file

Aryl halide Ether

Properties

Molecular formula: C₉H₁₁BrO₃
Molar mass: 247.09 g/mol
Exact mass: 245.9892 Da
Melting point: 112 °C
logP: 2.47Crippen estimate
Polar surface area: 27.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation13.3% of notifiers
H317 May cause an allergic skin reaction86.7% of notifiers
H319 Causes serious eye irritation13.3% of notifiers
H335 May cause respiratory irritation11.1% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2675-79-8

SMILES

COc1cc(Br)cc(OC)c1OC

InChIKey

XAOOZMATJDXDQJ-UHFFFAOYSA-N

InChI

InChI=1S/C9H11BrO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,1-3H3

Weigh it out

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

Names and synonyms

7 names

Benzene, 5-bromo-1,2,3-trimethoxy-
5-Bromo-1,2,3-trimethoxybenzene
5-Bromopyrogallol trimethyl ether
3,4,5-Trimethoxybromobenzene
3,4,5-Trimethoxyphenyl bromide
3,4,5-Trimethoxy-1-bromobenzene
1,2,3-Trimethoxy-5-bromobenzene

Work with 1-Bromo-3,4,5-trimethoxybenzene

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

2,4,6-Tribromoanisole607-99-860 % similar 4-Bromo-2,6-dimethylanisole14804-38-758 % similar Bromoveratrole2859-78-158 % similar 3,4,5-Trimethoxytoluene6443-69-256 % similar 4-Bromo-2,6-difluoroanisole104197-14-056 % similar 3,4,5-Trimethoxyaniline24313-88-054 % similar 3,4,5-Trimethoxyphenol642-71-754 % similar 5-Bromo-1,2-difluoro-3-methoxybenzene261762-35-053 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Bromo-1,3,5-trimethoxybenzene1131-40-4 4-Bromo-3,5-dimethoxybenzyl alcohol61367-62-2

Elsewhere

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