2,4-Dinitrophenylacetic acid

C8H6N2O6CAS 643-43-6226.14 g/mol

Open in Covalent MOL file
OHON+OO−N+OO−
Carboxylic acidNitro

Properties

Molecular formula
C8H6N2O6
Molar mass
226.14 g/mol
Exact mass
226.0226 Da
Melting point
172 °C
logP
1.13Crippen estimate
Polar surface area
123.6 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 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
643-43-6
SMILES
O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey
KCNISYPADDTFDO-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O6/c11-8(12)3-5-1-2-6(9(13)14)4-7(5)10(15)16/h1-2,4H,3H2,(H,11,12)

Weigh it out

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Names and synonyms

5 names
  • Benzeneacetic acid, 2,4-dinitro-
  • Acetic acid, (2,4-dinitrophenyl)-
  • 2,4-Dinitrobenzeneacetic acid
  • NSC 6225
  • 2-(2,4-Dinitrophenyl)acetic acid

Work with 2,4-Dinitrophenylacetic 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-Nitrophenyl)acetic acid3740-52-167 % similar (2-Nitro-4-trifluorobenzyl)acetic acid1735-91-766 % similar (4-Nitrophenyl)acetic acid104-03-062 % similar N-(2,4-Dinitrophenyl)glycine1084-76-061 % similar 3-Nitrophenylacetic acid1877-73-260 % similar 2-(5-Fluoro-2-nitrophenyl)acetic acid29640-98-059 % similar (4,5-Dimethoxy-2-nitro-phenyl)-acetic acid73357-18-358 % similar 2,4-Dinitrobenzyl chloride610-57-157 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Methyl-3,5-dinitrobenzoic acid16533-71-4 Methyl 3,5-dinitrobenzoate2702-58-1 2-Methyl-3,5-dinitrobenzoic acid28169-46-2

Elsewhere

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