2-(4-Chlorophenoxy)nicotinic acid

C₁₂H₈ClNO₃CAS 51362-37-9249.65 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₁₂H₈ClNO₃
Molar mass: 249.65 g/mol
Exact mass: 249.0193 Da
logP: 3.23Crippen estimate
Polar surface area: 59.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed20% of notifiers
H315 Causes skin irritation80% of notifiers
H317 May cause an allergic skin reaction20% of notifiers
H319 Causes serious eye irritation80% of notifiers
H335 May cause respiratory irritation80% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

51362-37-9

SMILES

C1=CC(=C(N=C1)OC2=CC=C(C=C2)Cl)C(=O)O

InChIKey

FVAZJGJEENAKRJ-UHFFFAOYSA-N

InChI

InChI=1S/C12H8ClNO3/c13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-7H,(H,15,16)

Weigh it out

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

Work with 2-(4-Chlorophenoxy)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-Phenoxynicotinic acid35620-71-474 % similar 2-Methoxynicotinic acid16498-81-059 % similar 2-Chloronicotinic acid2942-59-854 % similar 2-Ethoxynicotinic acid35969-54-153 % similar 2,2'-Bipyridine-3,3'-dicarboxylic acid4433-01-651 % similar 2-Methylnicotinic acid3222-56-850 % similar 8-Quinolinecarboxylic acid86-59-949 % similar Quinolinic acid339155-13-449 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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