2-Amino-6-(trifluoromethyl)benzoic acid

C₈H₆F₃NO₂CAS 314-46-5205.14 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
logP: 1.99Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed84.4% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 45 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

314-46-5

SMILES

C1=CC(=C(C(=C1)N)C(=O)O)C(F)(F)F

InChIKey

XZBQDBWIRHIZGJ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 2-Amino-6-(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

2,6-Bis(trifluoromethyl)benzoic acid24821-22-575 % similar 2-Chloro-6-(trifluoromethyl)be2376-00-365 % similar 2-Fluoro-6-(trifluoromethyl)benzoic acid32890-94-165 % similar 2-Amino-6-fluorobenzoic acid434-76-459 % similar 3-Aminophthalic acid5434-20-858 % similar 2-Amino-6-bromobenzoic acid20776-48-157 % similar 2-Amino-6-chlorobenzoic acid2148-56-357 % similar 6-Methylanthranilic acid4389-50-855 % 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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