3-Amino-4-(trifluoromethyl)benzoic acid

C₈H₆F₃NO₂CAS 125483-00-3205.14 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

H315 Causes skin irritation96.9% of notifiers
H319 Causes serious eye irritation96.9% of notifiers
H335 May cause respiratory irritation96.9% of notifiers

Aggregated from 32 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

125483-00-3

SMILES

C1=CC(=C(C=C1C(=O)O)N)C(F)(F)F

InChIKey

RVYKHFGOJJKVNB-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 3-Amino-4-(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-Amino-3-(trifluoromethyl)benzoic acid400-76-077 % similar 3-Fluoro-4-(trifluoromethyl)benzoic acid115754-21-765 % similar 3-Bromo-4-(trifluoromethyl)benzoic acid581813-17-465 % similar 3-Methoxy-4-(trifluoromethyl)benzoic acid276861-63-363 % similar 3,4-Diaminobenzoic acid619-05-662 % similar 4-Hydroxy-3-(trifluoromethyl)benzoic acid220239-68-961 % similar 4-Fluoro-3-(trifluoromethyl)benzoic acid67515-55-361 % similar 2-Aminoterephthalic acid10312-55-760 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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 2-Amino-6-(trifluoromethyl)benzoic acid314-46-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook