3-Amino-2,6-difluorobenzoic acid

C₇H₅F₂NO₂CAS 83141-11-1173.12 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₇H₅F₂NO₂
Molar mass: 173.12 g/mol
Exact mass: 173.0288 Da
logP: 1.25Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

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

83141-11-1

SMILES

Nc1ccc(F)c(C(=O)O)c1F

InChIKey

ORSUTLAFOCNIDY-UHFFFAOYSA-N

InChI

InChI=1S/C7H5F2NO2/c8-3-1-2-4(10)6(9)5(3)7(11)12/h1-2H,10H2,(H,11,12)

Weigh it out

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

Names and synonyms

1 names

Benzoic acid, 3-amino-2,6-difluoro-

Work with 3-Amino-2,6-difluorobenzoic 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

2,3,6-Trifluorobenzoic acid2358-29-473 % similar 3,6-Difluorophthalic acid651-97-866 % similar 3-Amino-2,5,6-trifluorobenzoic acid133622-65-865 % similar 2-Amino-6-fluorobenzoic acid434-76-465 % similar 3-Chloro-2,6-difluorobenzoic acid225104-76-763 % similar 3-Bromo-2,6-difluorobenzoic acid28314-81-063 % similar 2,6-Difluorobenzoic acid385-00-256 % similar 3-Amino-4-fluorobenzoic acid2365-85-756 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Amino-2,2-difluoro-1,3-benzodioxole106876-54-4 2-Amino-4,6-difluorobenzoic acid126674-77-9 2-Amino-3,5-difluorobenzoic acid126674-78-0 1,2-Difluoro-4-methyl-5-nitrobenzene127371-50-0 1,4-Difluoro-2-methyl-5-nitrobenzene141412-60-4 5-Amino-2,2-difluoro-1,3-benzodioxole1544-85-0 4-Amino-2,3-difluorobenzoic acid194804-85-8 1,3-Difluoro-2-methyl-4-nitrobenzene79562-49-5

Elsewhere

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