2-Amino-4,6-difluorobenzoic acid

C₇H₅F₂NO₂CAS 126674-77-9173.12 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

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

126674-77-9

SMILES

C1=C(C=C(C(=C1N)C(=O)O)F)F

InChIKey

TWSZCEBPTKBNBR-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 2-Amino-4,6-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

2,4,6-Trifluorobenzoic acid28314-80-973 % similar 3-Amino-2,5,6-trifluorobenzoic acid133622-65-858 % similar 2-Amino-6-fluorobenzoic acid434-76-458 % similar 2-Amino-4-fluorobenzoic acid446-32-256 % similar 3,3',5,5'-Tetrafluorobiphenyl-4,4'-dicarboxylic acid31381-91-655 % similar 2-Amino-4,5-difluorobenzoic acid83506-93-854 % similar 2,6-Difluoro-4-hydroxybenzoic acid214917-68-751 % similar 2,3,5-Trifluorobenzoic acid654-87-551 % 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-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 3-Amino-2,6-difluorobenzoic acid83141-11-1

Elsewhere

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