chempirical

Methyl 2-chloroisonicotinate

C7H6ClNO2CAS 58481-11-1171.58 g/mol

Open in Covalent MOL file
OONCl
Aryl halideEster

Properties

Molecular formula
C7H6ClNO2
Molar mass
171.58 g/mol
Exact mass
171.0087 Da
Melting point
33–34 °C
Boiling point
84–88 °C (at 15 Torr)
logP
1.52Crippen estimate
Polar surface area
39.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
58481-11-1
SMILES
COC(=O)c1ccnc(Cl)c1
InChIKey
KKOUHTMLFUAAGG-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3

Weigh it out

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

Names and synonyms

4 names
  • 4-Pyridinecarboxylic acid, 2-chloro-, methyl ester
  • Methyl 2-chloro-4-pyridinecarboxylate
  • 2-Chloropyridine-4-carboxylic acid methyl ester
  • 2-Chloroisonicotinic acid methyl ester

Work with Methyl 2-chloroisonicotinate

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

Methyl 2,6-dichloroisonicotinate42521-09-565 % similar Methyl 6-chloropyridazine-4-carboxylate1093860-48-058 % similar Dimethyl isophthalate1459-93-458 % similar Methyl isonicotinate2459-09-856 % similar 2-Chloroisonicotinamide100859-84-556 % similar m-Chlorobenzoic acid methyl ester2905-65-954 % similar 2-Chloroisonicotinic acid6313-54-854 % similar Methyl 6-quinolinecarboxylate38896-30-954 % similar

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

Same formula

4-Nitrobenzyl chloride100-14-1 2-Chloro-4-nitrotoluene121-86-8 1-Chloro-2-methyl-4-nitrobenzene13290-74-9 2-Amino-6-chlorobenzoic acid2148-56-3 3-Amino-5-chlorobenzoic acid21961-30-8 4-Amino-2-chlorobenzoic acid2457-76-3 4-Amino-3-chlorobenzoic acid2486-71-7 3-Amino-4-chlorobenzoic acid2840-28-0

Elsewhere

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