2-Chloro-5-(trifluoromethyl)nicotinic acid

C₇H₃ClF₃NO₂CAS 505084-59-3225.55 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₃ClF₃NO₂
Molar mass: 225.55 g/mol
Exact mass: 224.9804 Da
logP: 2.45Crippen estimate
Polar surface area: 50.2 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 42 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

505084-59-3

SMILES

C1=C(C=NC(=C1C(=O)O)Cl)C(F)(F)F

InChIKey

RMSKYTKOFDQVEL-UHFFFAOYSA-N

InChI

InChI=1S/C7H3ClF3NO2/c8-5-4(6(13)14)1-3(2-12-5)7(9,10)11/h1-2H,(H,13,14)

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

Names and synonyms

1 names

2-Chloro-5-(trifluoromethyl)-3-pyridinecarboxylic acid

Work with 2-Chloro-5-(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

2-Chloro-5-fluoronicotinic acid38186-88-862 % similar 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid80194-68-961 % similar 2,5-Dichloropyridine-3-carboxylic acid59782-85-361 % similar 5-Bromo-2-chloronicotinic acid29241-65-457 % similar 2-Chloro-5-(trifluoromethyl)benzoic acid657-06-756 % similar 4-(Trifluoromethyl)phthalic acid835-58-554 % similar 3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid129931-45-953 % similar 2,3-Dichloro-5-(trifluoromethyl)pyridine69045-84-753 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Chloro-2-nitrobenzotrifluoride118-83-2 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene121-17-5 2-Chloro-4-nitrobenzotrifluoride151504-80-2 2-Chloro-6-trifluoromethylnicotinic acid280566-45-2 2-Chloro-1-nitro-3-(trifluoromethyl)benzene39974-35-1 3-Chloro-5-nitrobenzotrifluoride401-93-4 3-Chloro-4-nitrobenzotrifluoride402-11-9 2-Chloro-5-nitrobenzotrifluoride777-37-7

Elsewhere

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