3,5-Dinitrobenzoyl chloride

C₇H₃ClN₂O₅CAS 99-33-2230.56 g/mol

Open in Covalent MOL file

Acyl halide Nitro

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 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 3

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 51 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

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 4-Nitrobenzoyl chloride122-04-368 % 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

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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