3-(Trifluoromethyl)pyridine-2-carboxylic acid

C₇H₄F₃NO₂CAS 87407-12-3191.11 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₇H₄F₃NO₂
Molar mass: 191.11 g/mol
Exact mass: 191.0194 Da
logP: 1.80Crippen estimate
Polar surface area: 50.2 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed95.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

87407-12-3

SMILES

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

InChIKey

DMWLBOPLZYJGPT-UHFFFAOYSA-N

InChI

InChI=1S/C7H4F3NO2/c8-7(9,10)4-2-1-3-11-5(4)6(12)13/h1-3H,(H,12,13)

Weigh it out

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

Work with 3-(Trifluoromethyl)pyridine-2-carboxylic 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-Fluoropyridine-2-carboxylic acid152126-31-358 % similar 2,6-Bis(trifluoromethyl)benzoic acid24821-22-557 % similar Quinolinic acid339155-13-457 % similar Quinolinic acid89-00-957 % similar 3-Bromopyridine-2-carboxylic acid30683-23-956 % similar 2-(Trifluoromethyl)benzoic acid433-97-656 % similar 3-Hydroxypicolinic acid874-24-856 % similar 3-Aminopicolinic acid1462-86-854 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Amino-2,4,5-trifluorobenzoic acid119385-80-7 5-(Trifluoromethyl)nicotinic acid131747-40-5 2-(Trifluoromethyl)isonicotinic acid131747-41-6 6-Trifluoromethyl-2-pyridinecarboxylic acid131747-42-7 2-(Trifluoromethyl)nicotinic acid131747-43-8 3-Amino-2,5,6-trifluorobenzoic acid133622-65-8 4-(Trifluoromethyl)nicotinic acid158063-66-2 6-Trifluoromethylnicotinic acid231291-22-8

Elsewhere

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