2,4-Dibromo-3-(difluoromethoxy)benzoic acid

C₈H₄Br₂F₂O₃CAS 223595-28-6345.92 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₈H₄Br₂F₂O₃
Molar mass: 345.92 g/mol
Exact mass: 343.8495 Da
logP: 3.51Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

223595-28-6

SMILES

C1=CC(=C(C(=C1C(=O)O)Br)OC(F)F)Br

InChIKey

MYABBCIHLRGMEC-UHFFFAOYSA-N

InChI

InChI=1S/C8H4Br2F2O3/c9-4-2-1-3(7(13)14)5(10)6(4)15-8(11)12/h1-2,8H,(H,13,14)

Weigh it out

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Work with 2,4-Dibromo-3-(difluoromethoxy)benzoic 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

4-Bromo-2,3-difluorobenzoic acid194804-91-651 % similar 2-Bromo-3,4-difluorobenzoic acid170108-05-149 % similar 2-(Difluoromethoxy)benzoic acid97914-59-549 % similar 3-(Difluoromethoxy)-2,4,5-trifluorobenzoic acid128426-86-848 % similar 2-Amino-4-bromo-3-fluorobenzoic acid1416013-62-147 % similar 2-Bromo-4-fluorobenzoic acid1006-41-347 % similar 2-Bromo-3-fluorobenzoic acid132715-69-647 % similar 2-Bromo-5-fluorobenzoic acid394-28-547 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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