4-Amino-2,3,5,6-tetrafluorobenzoic acid

C₇H₃F₄NO₂CAS 944-43-4209.10 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₇H₃F₄NO₂
Molar mass: 209.10 g/mol
Exact mass: 209.0100 Da
Melting point: 181–181.5 °C
logP: 1.52Crippen 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 irritation97.8% of notifiers

Aggregated from 45 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

944-43-4

SMILES

Nc1c(F)c(F)c(C(=O)O)c(F)c1F

InChIKey

WTNSXWSOTDBWOR-UHFFFAOYSA-N

InChI

InChI=1S/C7H3F4NO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H2,(H,13,14)

Weigh it out

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

Names and synonyms

3 names

Benzoic acid, 4-amino-2,3,5,6-tetrafluoro-
4-Aminotetrafluorobenzoic acid
NSC 98742

Work with 4-Amino-2,3,5,6-tetrafluorobenzoic 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

2,3,5,6-Tetrafluoro-1,4-benzenedicarboxylic acid652-36-874 % similar Pentafluorobenzoic acid602-94-871 % similar Tetrafluoroisophthalic acid1551-39-968 % similar Tetrafluorophthalic acid652-03-964 % similar Tetrafluoro-4-hydroxybenzoic acid652-34-661 % similar 2,3,5,6-Tetrafluoro-4-methylbenzoic acid652-32-459 % similar 3-Chloro-2,4,5,6-tetrafluorobenzoic acid5360-81-655 % similar 3-Amino-2,5,6-trifluorobenzoic acid133622-65-855 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Amino-3,4,5,6-tetrafluorobenzoic acid1765-42-0 4-Fluoro-3-nitrobenzotrifluoride367-86-2 4-Fluoro-1-nitro-2-(trifluoromethyl)benzene393-09-9 2-Fluoro-5-nitrobenzotrifluoride400-74-8 3-Fluoro-4-nitrobenzotrifluoride402-12-0 2-Fluoro-3-nitrobenzotrifluoride61324-97-8 2-Fluoro-4-nitrobenzotrifluoride69411-67-2 3-Fluoro-2-trifluoromethyl-isonicotinic acid886510-09-4

Elsewhere

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