chempirical

4-Nitrobenzoyl chloride

C7H4ClNO3CAS 122-04-3185.56 g/mol

Open in Covalent MOL file
OClN+OO−
Acyl halideNitro

Properties

Molecular formula
C7H4ClNO3
Molar mass
185.56 g/mol
Exact mass
184.9880 Da
Melting point
75 °C
Boiling point
155 °C (at 20 Torr)
logP
1.97Crippen estimate
Polar surface area
60.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Danger
Corrosive (GHS05)

Aggregated from 137 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number
122-04-3
SMILES
O=C(Cl)c1ccc([N+](=O)[O-])cc1
InChIKey
SKDHHIUENRGTHK-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H

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Names and synonyms

7 names
  • Benzoyl chloride, 4-nitro-
  • Benzoyl chloride, p-nitro-
  • p-Nitrobenzoyl chloride
  • p-Nitrobenzoic acid chloride
  • 4-Nitrobenzoic acid chloride
  • NSC 5381
  • 4-Nitrobenzenecarboxylic chloride

Reactions

Work with 4-Nitrobenzoyl 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

3,5-Dinitrobenzoyl chloride99-33-268 % similar 4-Nitrobenzamide619-80-759 % similar 4-Chloro-3-nitrobenzoyl chloride38818-50-758 % similar Terephthaloyl chloride100-20-958 % similar 1,4-Dinitrobenzene100-25-458 % similar P-Nitroacetophenone100-19-658 % similar 4-Nitrobenzoic acid62-23-758 % similar 4-Chloro-4′-nitrobenzophenone7497-60-157 % similar

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

Same formula

3-Nitrobenzoyl chloride121-90-4 4-Chloro-3-nitrobenzaldehyde16588-34-4 4-Chloro-2-nitrobenzaldehyde5551-11-1 2-Nitrobenzoyl chloride610-14-0 2-Chloro-5-nitrobenzaldehyde6361-21-3 2-Chloro-6-nitrobenzaldehyde6361-22-4 5-Chloro-2-nitrobenzaldehyde6628-86-0

Elsewhere

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