2,4-Dichloro-5-fluoro-3-nitrobenzoic acid

C7H2Cl2FNO4CAS 106809-14-7253.99 g/mol

Open in Covalent MOL file
FClN+OO−ClOHO
Aryl halideCarboxylic acidNitro

Properties

Molecular formula
C7H2Cl2FNO4
Molar mass
253.99 g/mol
Exact mass
252.9345 Da
logP
2.74Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
106809-14-7
SMILES
C1=C(C(=C(C(=C1F)Cl)[N+](=O)[O-])Cl)C(=O)O
InChIKey
PCSAPCNEJUEIGU-UHFFFAOYSA-N
InChI
InChI=1S/C7H2Cl2FNO4/c8-4-2(7(12)13)1-3(10)5(9)6(4)11(14)15/h1H,(H,12,13)

Weigh it out

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Work with 2,4-Dichloro-5-fluoro-3-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-Dichloro-3,5-dinitrobenzoic acid52729-03-071 % similar 3-Fluoro-2-nitrobenzoic acid1000339-51-460 % similar 2-Chloro-4-fluoro-5-nitrobenzoic acid114776-15-760 % similar 4,5-Difluoro-2-nitrobenzoic acid20372-63-860 % similar 2,5-Difluoro-4-nitrobenzoic acid116465-48-658 % similar 2,4-Dichloro-5-fluoro-3-hydroxybenzoic acid290835-84-657 % similar 4-Chloro-2-fluoro-5-nitrobenzoic acid35112-05-157 % similar 2-Chloro-3,5-dinitrobenzoic acid2497-91-856 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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