2-(Trifluoromethyl)nicotinic acid

C₇H₄F₃NO₂CAS 131747-43-8191.11 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 swallowed51.3% of notifiers
H315 Causes skin irritation11.8% of notifiers
H319 Causes serious eye irritation11.8% of notifiers
H335 May cause respiratory irritation10.5% of notifiers
H411 Toxic to aquatic life with long lasting effects36.8% of notifiers

Aggregated from 76 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

131747-43-8

SMILES

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

InChIKey

BFROETNLEIAWNO-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

2-(Trifluoromethyl)pyridine-3-carboxylic acid

Work with 2-(Trifluoromethyl)nicotinic 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-Fluoro-2-trifluoromethyl-isonicotinic acid886510-09-463 % similar 2-(Trifluoromethyl)-1,8-naphthyridine-3-carboxylic acid241154-08-562 % similar 2,2'-Bipyridine-3,3'-dicarboxylic acid4433-01-661 % similar 2-Bromonicotinic acid35905-85-258 % similar 2-Fluoronicotinic acid393-55-558 % similar 3-(Trifluoromethyl)pyridine-2-carboxylic acid87407-12-358 % similar Quinolinic acid339155-13-457 % similar Quinolinic acid89-00-957 % 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 3-Amino-2,5,6-trifluorobenzoic acid133622-65-8 4-(Trifluoromethyl)nicotinic acid158063-66-2 6-Trifluoromethylnicotinic acid231291-22-8 2-Nitro-alpha,alpha,alpha-trifluorotoluene384-22-5

Elsewhere

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