chempirical

3,5-Dinitrobenzoyl chloride

C7H3ClN2O5CAS 99-33-2230.56 g/mol

Open in Covalent MOL file
OClN+OO−N+OO−
Acyl halideNitro

Properties

Molecular formula
C7H3ClN2O5
Molar mass
230.56 g/mol
Exact mass
229.9730 Da
Melting point
74 °C
Boiling point
211–213 °C (at 16 Torr)
logP
1.88Crippen estimate
Polar surface area
103.3 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
3

Identifiers

CAS number
99-33-2
SMILES
O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey
NNOHXABAQAGKRZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClN2O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H

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Names and synonyms

3 names
  • Benzoyl chloride, 3,5-dinitro-
  • 3,5-Dinitrobenzoic acid chloride
  • NSC 2697

Work with 3,5-Dinitrobenzoyl chloride

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-Nitrobenzoyl chloride121-90-470 % similar 1,3,5-Trinitrobenzene99-35-458 % similar 1-(3,5-Dinitrophenyl)ethanone14401-75-358 % similar 3,5-Dinitrobenzoic acid99-34-358 % similar 4-Chloro-3-nitrobenzoyl chloride38818-50-754 % similar 3,5-Dinitrobenzamide121-81-353 % similar 5-Nitroisophthalic acid618-88-253 % similar Methyl 3,5-dinitrobenzoate2702-58-153 % similar

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

Elsewhere

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