chempirical

2,4,6-Trinitrobenzoic acid

C7H3N3O8CAS 129-66-8257.11 g/mol

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

Properties

Molecular formula
C7H3N3O8
Molar mass
257.11 g/mol
Exact mass
256.9920 Da
Melting point
228.7 °C
pKa
0.65 (25 °C)
logP
1.11Crippen estimate
Polar surface area
166.7 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
4

Hazards

Danger
Explosive (GHS01)

NITE-CMC, via PubChem.

Precautionary statements

P210, P230, P240, P250, P280, P370+P380, P372, P373, P401, P501

Identifiers

CAS number
129-66-8
SMILES
O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey
KAQBNBSMMVTKRN-UHFFFAOYSA-N
InChI
InChI=1S/C7H3N3O8/c11-7(12)6-4(9(15)16)1-3(8(13)14)2-5(6)10(17)18/h1-2H,(H,11,12)

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Names and synonyms

7 names
  • Benzoic acid, 2,4,6-trinitro-
  • Sym-Trinitrobenzoic acid
  • Trinitrobenzoic acid
  • 1-Carboxy-2,4,6-trinitrobenzene
  • TNBA
  • NSC 133453
  • 2,4,6-Trinitrophenylcarboxylic acid

Reactions

Work with 2,4,6-Trinitrobenzoic 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

3,5-Dinitrosalicylic acid609-99-467 % similar 2,4-Dinitrobenzoic acid610-30-066 % similar 5-Nitroisophthalic acid618-88-266 % similar 3,5-Dinitrobenzoic acid99-34-366 % similar 2-Bromo-3,5-dinitrobenzoic acid116529-60-365 % similar 2-Chloro-3,5-dinitrobenzoic acid2497-91-865 % similar 2-Methyl-3,5-dinitrobenzoic acid28169-46-265 % similar 2,5-Dinitrobenzoic acid610-28-661 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia