2,3,4,5-Tetrafluoro-6-nitrobenzoic acid

C7HF4NO4CAS 16583-08-7239.08 g/mol

Open in Covalent MOL file
OHOFFFFN+OO−
Aryl halideCarboxylic acidNitro

Properties

Molecular formula
C7HF4NO4
Molar mass
239.08 g/mol
Exact mass
238.9842 Da
Melting point
135–136 °C
logP
1.85Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
16583-08-7
SMILES
O=C(O)c1c(F)c(F)c(F)c(F)c1[N+](=O)[O-]
InChIKey
JQGBMYKEWLSLCI-UHFFFAOYSA-N
InChI
InChI=1S/C7HF4NO4/c8-2-1(7(13)14)6(12(15)16)5(11)4(10)3(2)9/h(H,13,14)

Weigh it out

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

Names and synonyms

2 names
  • Benzoic acid, 2,3,4,5-tetrafluoro-6-nitro-
  • 2-Nitro-3,4,5,6-tetrafluorobenzoic acid

Work with 2,3,4,5-Tetrafluoro-6-nitrobenzoic 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

2,4,5-Trifluoro-3-methyl-6-nitrobenzoic acid167887-95-875 % similar Pentafluorobenzoic acid602-94-857 % similar Tetrafluorophthalic acid652-03-957 % similar Pentafluoronitrobenzene880-78-457 % similar Tetrafluoroisophthalic acid1551-39-955 % similar 2,6-Difluoro-3-nitrobenzoic acid83141-10-054 % similar 2,3,5,6-Tetrafluoro-1,4-benzenedicarboxylic acid652-36-853 % similar 2,3,4-Trifluoro-5-nitro-benzoic acid197520-71-153 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook