chempirical

3-Chloroisonicotinic acid

C6H4ClNO2CAS 88912-27-0157.55 g/mol

Open in Covalent MOL file
NOHOCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C6H4ClNO2
Molar mass
157.55 g/mol
Exact mass
156.9931 Da
logP
1.43Crippen estimate
Polar surface area
50.2 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
88912-27-0
SMILES
C1=CN=CC(=C1C(=O)O)Cl
InChIKey
MYAZXWFEMDJTFE-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)

Weigh it out

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

Names and synonyms

1 names
  • 3-Chloropyridine-4-carboxylic acid

Work with 3-Chloroisonicotinic 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

Cinchomeronic acid490-11-967 % similar 3-Hydroxy-4-pyridinecarboxylic acid10128-71-961 % similar 3-Bromoisonicotinic acid13959-02-959 % similar 3-Fluoropyridine-4-carboxylic acid393-53-359 % similar 3-Methyl-isonicotinic acid4021-12-959 % similar 3-Aminoisonicotinic acid7579-20-659 % similar 2-Chlorobenzoic acid118-91-256 % similar 3,5-Dichloroisonicotinic acid13958-93-556 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Nitrochlorobenzene100-00-5 4-Chloronicotinic acid10177-29-4 3-Nitrochlorobenzene121-73-3 5-Chloronicotinic acid22620-27-5 2-Chloronicotinic acid2942-59-8 6-Chloropicolinic acid4684-94-0 6-Chloronicotinic acid5326-23-8 4-Chloropyridine-2-carboxylic acid5470-22-4

Elsewhere

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