chempirical

Methyl 4-iodo-3-nitrobenzoate

C8H6INO4CAS 89976-27-2307.04 g/mol

Open in Covalent MOL file
OOIN+OO−
Aryl halideEsterNitro

Properties

Molecular formula
C8H6INO4
Molar mass
307.04 g/mol
Exact mass
306.9342 Da
logP
1.99Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

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
89976-27-2
SMILES
COC(=O)C1=CC(=C(C=C1)I)[N+](=O)[O-]
InChIKey
SCMBIQRYVKITCY-UHFFFAOYSA-N
InChI
InChI=1S/C8H6INO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3

Weigh it out

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

Work with Methyl 4-iodo-3-nitrobenzoate

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-nitro-4-methylbenzoate7356-11-873 % similar Dimethyl nitroterephthalate5292-45-571 % similar Methyl 4-chloro-3-nitrobenzoate14719-83-669 % similar Methyl 4-bromo-3-nitrobenzoate2363-16-869 % similar Methyl 3-methyl-4-nitrobenzoate24078-21-569 % similar Methyl 4-fluoro-3-nitrobenzoate329-59-967 % similar Methyl 4-amino-3-nitrobenzoate3987-92-667 % similar Methyl 4-hydroxy-3-nitrobenzoate99-42-367 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook