3,5-Dinitrobenzoic acid

C₇H₄N₂O₆CAS 99-34-3212.12 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: 205 °C
logP: 1.20Crippen estimate
Polar surface area: 123.6 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed99.1% of notifiers
H315 Causes skin irritation96.4% of notifiers
H319 Causes serious eye irritation99.1% of notifiers
H335 May cause respiratory irritation94.6% of notifiers
H413 May cause long lasting harmful effects to aquatic life85.6% of notifiers

Aggregated from 111 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, 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

99-34-3

SMILES

O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

InChIKey

VYWYYJYRVSBHJQ-UHFFFAOYSA-N

InChI

InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)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

4 names

Benzoic acid, 3,5-dinitro-
3-Carboxy-1,5-dinitrobenzene
DNBA
NSC 8732

Reactions

3,5-DINITROBENZOIC ACID (Benzoic acid, 3,5-dinitro-)product

Work with 3,5-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

5-Nitroisophthalic acid618-88-293 % similar 3-Nitro-5-(trifluoromethyl)benzoic acid328-80-371 % similar 1-Methyl 5-nitro-1,3-benzenedicarboxylate1955-46-068 % similar 3,5-Dinitrobenzamide121-81-363 % similar 4-Chloro-3,5-dinitrobenzoic acid118-97-860 % similar 4-Methyl-3,5-dinitrobenzoic acid16533-71-460 % similar 1-(3,5-Dinitrophenyl)ethanone14401-75-358 % similar 3,5-Dinitrobenzoyl chloride99-33-258 % similar

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

Same formula

3,5-Dinitrosalicylaldehyde2460-59-5 3,4-Dinitrobenzoic acid528-45-0 2,5-Dinitrobenzoic acid610-28-6 2,4-Dinitrobenzoic acid610-30-0

Elsewhere

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