2-Bromo-1,3,5-trimethoxybenzene

C₉H₁₁BrO₃CAS 1131-40-4247.09 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: 97–99 °C
logP: 2.47Crippen estimate
Polar surface area: 27.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1131-40-4

SMILES

COc1cc(OC)c(Br)c(OC)c1

InChIKey

BPWYNWSOQOXOPI-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

6 names

Benzene, 2-bromo-1,3,5-trimethoxy-
Bromophloroglucinol trimethyl ether
1-Bromo-2,4,6-trimethoxybenzene
NSC 151970
4-Bromo-1,3,5-trimethoxybenzene
2,4,6-Trimethoxy-1-bromobenzene

Work with 2-Bromo-1,3,5-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-Bromo-1,3-dimethoxybenzene16932-45-956 % similar 2-Bromo-1,3-difluoro-5-methoxybenzene202865-61-056 % similar 4-Bromo-3,5-dimethoxybenzaldehyde31558-40-455 % similar 2,3-Dibromo-1,4-dimethoxybenzene5030-61-554 % similar 2,4,6-Trimethoxyphenol20491-92-354 % similar 1-Bromo-2,4-dimethoxybenzene17715-69-454 % similar 1,3,5-Trimethoxybenzene621-23-852 % similar 1-Bromo-3,5-dimethoxybenzene20469-65-252 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Bromo-3,4,5-trimethoxybenzene2675-79-8 4-Bromo-3,5-dimethoxybenzyl alcohol61367-62-2

Elsewhere

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