3-Amino-5-(trifluoromethyl)benzoic acid

C₈H₆F₃NO₂CAS 328-68-7205.14 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₈H₆F₃NO₂
Molar mass: 205.14 g/mol
Exact mass: 205.0351 Da
Melting point: 141–142.5 °C
logP: 1.99Crippen 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 irritation97.9% of notifiers

Aggregated from 47 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

328-68-7

SMILES

Nc1cc(C(=O)O)cc(C(F)(F)F)c1

InChIKey

WBTHOSZMTIPJLR-UHFFFAOYSA-N

InChI

InChI=1S/C8H6F3NO2/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5/h1-3H,12H2,(H,13,14)

Weigh it out

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

Names and synonyms

3 names

Benzoic acid, 3-amino-5-(trifluoromethyl)-
m-Toluic acid, 5-amino-α,α,α-trifluoro-
5-Amino-3-trifluoromethylbenzoic acid

Work with 3-Amino-5-(trifluoromethyl)benzoic 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

3,5-Bis(trifluoromethyl)benzoic acid725-89-374 % similar 3,5-Diaminobenzoic acid535-87-565 % similar 3,5-Dicarboxyaniline99-31-065 % similar 3-Fluoro-5-(trifluoromethyl)benzoic acid161622-05-564 % similar 3-Bromo-5-(trifluoromethyl)benzoic acid328-67-664 % similar 3-Hydroxy-5-(trifluoromethyl)benzoic acid328-69-864 % similar 3-Chloro-5-(trifluoromethyl)benzoic acid53985-49-262 % similar 3,5-Diaminobenzoic acid dihydrochloride618-56-459 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Amino-4-(trifluoromethyl)benzoic acid125483-00-3 2-(Trifluoromethoxy)benzamide127979-74-2 4-(Trifluoromethoxy)benzaldoxime150162-39-3 Methyl 4-(trifluoromethyl)nicotinate175204-82-7 2-Methyl-4-nitrobenzotrifluoride1960-52-7 Methyl 6-(trifluoromethyl)nicotinate221313-10-6 2-Methyl-6-(trifluoromethyl)nicotinic acid261635-93-2 2-Amino-3-(trifluoromethyl)benzoic acid313-12-2

Elsewhere

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