4-Amino-3-(trifluoromethyl)benzoic acid

C₈H₆F₃NO₂CAS 400-76-0205.14 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: 206–207 °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 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

400-76-0

SMILES

Nc1ccc(C(=O)O)cc1C(F)(F)F

InChIKey

NPPPORJZPNJXNQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H6F3NO2/c9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/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, 4-amino-3-(trifluoromethyl)-
m-Toluic acid, 4-amino-α,α,α-trifluoro-
4-Amino-5-trifluoromethylbenzoic acid

Work with 4-Amino-3-(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

4-Hydroxy-3-(trifluoromethyl)benzoic acid220239-68-965 % similar 4-Fluoro-3-(trifluoromethyl)benzoic acid67515-55-365 % similar 4-Bromo-3-(trifluoromethyl)benzoic acid161622-14-663 % similar 4-Chloro-3-(trifluoromethyl)benzoic acid1737-36-663 % similar 4-Methyl-3-(trifluoromethyl)benzoic acid261952-01-663 % similar 4-Methoxy-3-(trifluoromethyl)benzoic acid213598-09-563 % similar 3,4-Diaminobenzoic acid619-05-662 % similar 3-Fluoro-4-(trifluoromethyl)benzoic acid115754-21-761 % 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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