5-Bromo-2-methoxyphenylacetic acid

C9H9BrO3CAS 7017-48-3245.07 g/mol

Open in Covalent MOL file
OBrOHO
Aryl halideCarboxylic acidEther

Properties

Molecular formula
C9H9BrO3
Molar mass
245.07 g/mol
Exact mass
243.9735 Da
logP
2.08Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 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
7017-48-3
SMILES
COC1=C(C=C(C=C1)Br)CC(=O)O
InChIKey
BBHBUJQFVCMESB-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO3/c1-13-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)

Weigh it out

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Work with 5-Bromo-2-methoxyphenylacetic acid

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

2,5-Dimethoxyphenylacetic acid1758-25-469 % similar 5-Fluoro-2-methoxybenzeneacetic acid383134-85-866 % similar 2,5-Dibromophenylacetic acid203314-28-762 % similar 2-Methoxyphenylacetic acid93-25-462 % similar 2-Bromo-4,5-dimethoxyphenylacetic acid4697-62-561 % similar 5-Bromo-2-methoxybenzenemethanol80866-82-659 % similar 2,3,4-Trimethoxybenzeneacetic acid22480-91-759 % similar 3-Bromo-4-methoxyphenylacetic acid774-81-258 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 4-bromo-2-methoxybenzoate139102-34-4 3-Bromo-5-ethoxy-4-hydroxybenzaldehyde3111-37-3 4-Bromo-3,5-dimethoxybenzaldehyde31558-40-4 4-Bromo-2,5-dimethoxybenzaldehyde31558-41-5 Methyl 2-bromo-5-methoxybenzoate35450-36-3 Methyl 3-bromo-4-methoxybenzoate35450-37-4 6-Bromoveratraldehyde5392-10-9 2-Bromo-1-(4-hydroxy-3-(hydroxymethyl)phenyl)ethan-1-one62932-94-9

Elsewhere

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