3,5-Difluoropyridine-4-carboxylic acid

C₆H₃F₂NO₂CAS 903522-29-2159.09 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₆H₃F₂NO₂
Molar mass: 159.09 g/mol
Exact mass: 159.0132 Da
logP: 1.06Crippen estimate
Polar surface area: 50.2 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed97.6% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage95.1% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P501

Identifiers

CAS number

903522-29-2

SMILES

C1=C(C(=C(C=N1)F)C(=O)O)F

InChIKey

DRWDDFVJHGAJTN-UHFFFAOYSA-N

InChI

InChI=1S/C6H3F2NO2/c7-3-1-9-2-4(8)5(3)6(10)11/h1-2H,(H,10,11)

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

Names and synonyms

1 names

3,5-Difluoroisonicotinic acid

Work with 3,5-Difluoropyridine-4-carboxylic 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

3,3',5,5'-Tetrafluorobiphenyl-4,4'-dicarboxylic acid31381-91-661 % similar 2,6-Difluorobenzoic acid385-00-261 % similar 3,6-Difluorophthalic acid651-97-859 % similar 2,4,6-Trifluorobenzoic acid28314-80-959 % similar 2,6-Difluoro-4-hydroxybenzoic acid214917-68-757 % similar 3-Fluoropyridine-4-carboxylic acid393-53-356 % similar 4-Bromo-2,6-difluorobenzoic acid183065-68-155 % similar 3,5-Dichloroisonicotinic acid13958-93-553 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,3-Difluoro-2-nitrobenzene19064-24-5 1,3-Difluoro-5-nitrobenzene2265-94-3 2,5-Difluoronitrobenzene364-74-9 3,4-Difluoronitrobenzene369-34-6 2,4-Difluoronitrobenzene446-35-5 1,2-Difluoro-3-nitrobenzene6921-22-8 3,5-Difluoropyridine-2-carboxylic acid745784-04-7 2,3-Difluoropyridine-4-carboxylic acid851386-31-7

Elsewhere

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