chempirical

Methyl 4-chloro-3-methoxy-5-nitrobenzenecarboxylate

C9H8ClNO5CAS 63603-09-8245.61 g/mol

Open in Covalent MOL file
OClN+OO−OO
Aryl halideEsterEtherNitro

Properties

Molecular formula
C9H8ClNO5
Molar mass
245.61 g/mol
Exact mass
245.0091 Da
logP
2.04Crippen estimate
Polar surface area
78.7 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
3

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
63603-09-8
SMILES
COC1=CC(=CC(=C1Cl)[N+](=O)[O-])C(=O)OC
InChIKey
QNYHMMOXMRPWTK-UHFFFAOYSA-N
InChI
InChI=1S/C9H8ClNO5/c1-15-7-4-5(9(12)16-2)3-6(8(7)10)11(13)14/h3-4H,1-2H3

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Names and synonyms

1 names
  • Methyl 4-chloro-3-methoxy-5-nitrobenzoate

Work with Methyl 4-chloro-3-methoxy-5-nitrobenzenecarboxylate

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 3-methoxy-4-nitrobenzoate5081-37-867 % similar Methyl 4-chloro-3-nitrobenzoate14719-83-661 % similar Methyl 3,4-dimethoxy-6-nitrobenzoate26791-93-559 % similar Methyl 6-chloro-5-nitro-3-pyridinecarboxylate59237-53-557 % similar Methyl 4-amino-3-nitrobenzoate3987-92-656 % similar Dimethyl nitroterephthalate5292-45-555 % similar Dimethyl 5-nitroisophthalate13290-96-555 % similar Methyl 3,5-dinitrobenzoate2702-58-155 % similar

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

Elsewhere

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