3,4-Dinitrobenzoic acid

C₇H₄N₂O₆CAS 528-45-0212.12 g/mol

Open in Covalent MOL file

Carboxylic acid Nitro

Properties

Molecular formula: C₇H₄N₂O₆
Molar mass: 212.12 g/mol
Exact mass: 212.0069 Da
Melting point: 166 °C
logP: 1.20Crippen estimate
Polar surface area: 123.6 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation97.8% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H335 May cause respiratory irritation95.7% of notifiers
H341 Suspected of causing genetic defects10.9% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

528-45-0

SMILES

O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1

InChIKey

OMVRRHJJQILIJX-UHFFFAOYSA-N

InChI

InChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 3,4-dinitro-
NSC 60713

Work with 3,4-Dinitrobenzoic 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

3-Bromo-4-nitrobenzoic acid101420-81-977 % similar Nitroterephthalic acid610-29-776 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-074 % similar 3-Hydroxy-4-nitrobenzoic acid619-14-774 % similar 4-Bromo-3-nitrobenzoic acid6319-40-074 % similar 4-Chloro-3-nitrobenzoic acid96-99-174 % similar 4-Amino-3-nitrobenzoic acid1588-83-672 % similar 3-Methyl-4-nitrobenzoic acid3113-71-172 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,5-Dinitrosalicylaldehyde2460-59-5 2,5-Dinitrobenzoic acid610-28-6 2,4-Dinitrobenzoic acid610-30-0 3,5-Dinitrobenzoic acid99-34-3

Elsewhere

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