3-Bromo-2,6-dimethoxybenzoic acid

C₉H₉BrO₄CAS 73219-89-3261.07 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₉H₉BrO₄
Molar mass: 261.07 g/mol
Exact mass: 259.9684 Da
logP: 2.16Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Danger

H301 Toxic if swallowed16.7% of notifiers
H311 Toxic in contact with skin16.7% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H331 Toxic if inhaled16.7% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

73219-89-3

SMILES

COC1=C(C(=C(C=C1)Br)OC)C(=O)O

InChIKey

CUQANLQRQJHIQE-UHFFFAOYSA-N

InChI

InChI=1S/C9H9BrO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)

Weigh it out

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

Work with 3-Bromo-2,6-dimethoxybenzoic 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-Bromo-6-methoxybenzoic acid31786-45-568 % similar 2,6-Dimethoxybenzoic acid1466-76-858 % similar 4-Bromo-3-methoxybenzoic acid56256-14-557 % similar 3-Bromo-4-methoxybenzoic acid99-58-157 % similar 2,6-Dimethoxy-3-nitrobenzoic acid55776-17-557 % similar 3,5-Dibromo-4-methoxybenzoic acid4073-35-254 % similar 2,3,4-Trimethoxybenzoic acid573-11-554 % similar 6-Formyl-2,3-dimethoxybenzoic acid519-05-153 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Bromo-4-hydroxy-5-methoxyphenylacetic acid206559-42-4 4-Bromo-3,5-dimethoxybenzoic acid56518-42-4 2-Bromo-4,5-dimethoxybenzoic acid6286-46-0

Elsewhere

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