4-Amino-2-(trifluoromethyl)benzoic Acid

C₈H₆F₃NO₂CAS 393-06-6205.14 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 swallowed75% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation87.5% of notifiers
H319 Causes serious eye irritation87.5% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 8 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

393-06-6

SMILES

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

InChIKey

AMVHEVZYTGHASE-UHFFFAOYSA-N

InChI

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

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

Names and synonyms

1 names

4-Amino-2-trifluoromethylbenzoic acid

Work with 4-Amino-2-(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

2,4-Bis(trifluoromethyl)benzoic acid32890-87-267 % similar 4-Fluoro-2-(trifluoromethyl)benzoic acid141179-72-865 % similar 4-Hydroxy-2-(trifluoromethyl)benzoic acid320-32-165 % similar 4-Methyl-2-(trifluoromethyl)benzoic acid120985-64-063 % similar 4-Chloro-2-(trifluoromethyl)benzoic acid142994-09-063 % similar 4-Bromo-2-(trifluoromethyl) benzoic acid320-31-063 % similar 4-Aminophthalic acid5434-21-962 % similar 4-Amino-2-fluorobenzoic acid446-31-159 % 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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