2,3,4-Trifluoro-5-nitro-benzoic acid

C₇H₂F₃NO₄CAS 197520-71-1221.09 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Nitro

Properties

Molecular formula: C₇H₂F₃NO₄
Molar mass: 221.09 g/mol
Exact mass: 220.9936 Da
logP: 1.71Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage19% of notifiers
H315 Causes skin irritation71.4% of notifiers
H318 Causes serious eye damage19% of notifiers
H319 Causes serious eye irritation71.4% of notifiers
H335 May cause respiratory irritation90.5% of notifiers

Aggregated from 21 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

197520-71-1

SMILES

C1=C(C(=C(C(=C1[N+](=O)[O-])F)F)F)C(=O)O

InChIKey

BCMIOBTWFPSPJJ-UHFFFAOYSA-N

InChI

InChI=1S/C7H2F3NO4/c8-4-2(7(12)13)1-3(11(14)15)5(9)6(4)10/h1H,(H,12,13)

Weigh it out

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

Names and synonyms

1 names

2,3,4-Trifluoro-5-nitrobenzoic acid

Work with 2,3,4-Trifluoro-5-nitro-benzoic 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

4-Amino-2,3-difluoro-5-nitro-benzoic acid284030-57-574 % similar 2,4-Difluoro-5-nitrobenzoic acid153775-33-864 % similar 2-Fluoro-3-nitrobenzoic acid317-46-463 % similar 4,5-Difluoro-2-nitrobenzoic acid20372-63-862 % similar 2,5-Difluoro-4-nitrobenzoic acid116465-48-660 % similar 4-Fluoro-2-nitrobenzoic acid394-01-460 % similar 5-Fluoro-2-nitrobenzoic acid320-98-959 % similar 2-Chloro-4-fluoro-5-nitrobenzoic acid114776-15-758 % similar

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

Elsewhere

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