chempirical

Methyl 4-amino-2,3-difluoro-5-nitrobenzoate

C8H6F2N2O4CAS 284030-58-6232.14 g/mol

Open in Covalent MOL file
OON+OO−NH2FF
Aryl halideEsterNitroPrimary amine

Properties

Molecular formula
C8H6F2N2O4
Molar mass
232.14 g/mol
Exact mass
232.0296 Da
logP
1.24Crippen estimate
Polar surface area
95.5 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
2

Identifiers

CAS number
284030-58-6
SMILES
COC(=O)c1cc([N+](=O)[O-])c(N)c(F)c1F
InChIKey
HOJFIOHGPQOQBF-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2N2O4/c1-16-8(13)3-2-4(12(14)15)7(11)6(10)5(3)9/h2H,11H2,1H3

Weigh it out

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

Names and synonyms

2 names
  • Benzoic acid, 4-amino-2,3-difluoro-5-nitro-, methyl ester
  • 4-Amino-2,3-difluoro-5-nitrobenzoic acid methyl ester

Work with Methyl 4-amino-2,3-difluoro-5-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-nitroanthranilate57113-91-461 % similar 2-Fluoro-3-nitrobenzoic acid methyl ester946126-94-960 % similar Methyl 4-fluoro-2-nitrobenzoate151504-81-357 % similar Methyl 5-fluoro-2-nitrobenzoate393-85-156 % similar Methyl 5-fluoro-2-methyl-3-nitrobenzoate697739-03-055 % similar Methyl 2-nitrobenzoate606-27-952 % similar Methyl 3,4-dimethoxy-6-nitrobenzoate26791-93-552 % similar Dimethyl nitroterephthalate5292-45-552 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook