2-Bromo-5-fluoroisonicotinic acid

C₆H₃BrFNO₂CAS 885588-12-5220.00 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₆H₃BrFNO₂
Molar mass: 220.00 g/mol
Exact mass: 218.9331 Da
logP: 1.68Crippen estimate
Polar surface area: 50.2 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

885588-12-5

SMILES

C1=C(C(=CN=C1Br)F)C(=O)O

InChIKey

VRHKBNFQGHNLIJ-UHFFFAOYSA-N

InChI

InChI=1S/C6H3BrFNO2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2H,(H,10,11)

Weigh it out

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

Work with 2-Bromo-5-fluoroisonicotinic 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-2,5-difluorobenzoic acid28314-82-154 % similar 5-Bromo-2,4-difluorobenzoic acid28314-83-254 % similar 2,4,5-Trifluorobenzoic acid446-17-353 % similar 5-Bromo-2-fluorobenzoic acid146328-85-053 % similar 4,5-Difluorophthalic acid18959-31-452 % similar 2-Bromo-4,5-difluorobenzoic acid64695-84-751 % similar 3-Fluoropyridine-4-carboxylic acid393-53-350 % similar 5-Bromo-3-fluoropicolinic acid669066-91-550 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Bromo-2-fluoro-4-nitrobenzene185331-69-5 5-Bromo-2-fluoropyridine-3-carboxylic acid29241-66-5 4-Bromo-2-fluoro-1-nitrobenzene321-23-3 4-Bromo-1-fluoro-2-nitrobenzene364-73-8 6-Bromo-5-fluoro-3-pyridinecarboxylic acid38186-87-7 2-Bromo-5-fluoropyridine-3-carboxylic acid38186-89-9 1-Bromo-4-fluoro-2-nitrobenzene446-09-3 3-Bromo-2-fluoronitrobenzene58534-94-4

Elsewhere

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