2-(Trichloroacetyl)pyrrole

C₆H₄Cl₃NOCAS 35302-72-8212.45 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₆H₄Cl₃NO
Molar mass: 212.45 g/mol
Exact mass: 210.9358 Da
logP: 2.57Crippen estimate
Polar surface area: 32.9 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage14.3% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

35302-72-8

SMILES

C1=CNC(=C1)C(=O)C(Cl)(Cl)Cl

InChIKey

BBFDGMDENAEMKF-UHFFFAOYSA-N

InChI

InChI=1S/C6H4Cl3NO/c7-6(8,9)5(11)4-2-1-3-10-4/h1-3,10H

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2-(Trichloroacetyl)pyrrole

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

2-Acetylpyrrole1072-83-947 % similar 1H-Pyrrole-2-carboxamide4551-72-847 % similar Pyrrole-2-carboxylic acid634-97-947 % similar 2-Benzoylpyrrole7697-46-344 % similar Methyl 2-pyrrolecarboxylate1193-62-043 % similar 2-Trichloroacetyl-1-methylpyrrole21898-65-741 % similar Ethyl pyrrole-2-carboxylate2199-43-139 % similar Sodium nuo kasu418541-41-036 % similar

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

Elsewhere

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