4,6-Difluoro-1H-indole-2-carboxylic acid

C₉H₅F₂NO₂CAS 247564-66-5197.14 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₉H₅F₂NO₂
Molar mass: 197.14 g/mol
Exact mass: 197.0288 Da
logP: 2.14Crippen estimate
Polar surface area: 53.1 Å²
H-bond donors / acceptors: 2 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

247564-66-5

SMILES

O=C(O)c1cc2c(F)cc(F)cc2[nH]1

InChIKey

OCHGGXDZJGAUEU-UHFFFAOYSA-N

InChI

InChI=1S/C9H5F2NO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)

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Names and synonyms

1 names

1H-Indole-2-carboxylic acid, 4,6-difluoro-

Work with 4,6-Difluoro-1H-indole-2-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

4-Fluoroindole-2-carboxylic acid399-68-864 % similar 6-Fluoroindole-2-carboxylic acid3093-97-857 % similar 5-Fluoroindole-2-carboxylic acid399-76-854 % similar 2,4,6-Trifluorobenzoic acid28314-80-953 % similar 5-Chloro-4-fluoro-1H-indole-2-carboxylic acid186446-26-449 % similar 4,6-Dichloro-1H-indole-2-carboxylic acid101861-63-649 % similar 4-Methyl-1H-indole-2-carboxylic acid18474-57-249 % similar 2,3,5-Trifluorobenzoic acid654-87-548 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5,6-Difluoroindole-2-carboxylic acid169674-35-5 5,7-Difluoroindole-2-carboxylic acid186432-20-2 2,2-Difluoro-1,3-benzodioxole-5-acetonitrile68119-31-3

Elsewhere

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