2-Trichloroacetyl-1-methylpyrrole

C₇H₆Cl₃NOCAS 21898-65-7226.48 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₇H₆Cl₃NO
Molar mass: 226.48 g/mol
Exact mass: 224.9515 Da
logP: 2.58Crippen estimate
Polar surface area: 22.0 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed50% of notifiers
H314 Causes severe skin burns and eye damage25% of notifiers
H315 Causes skin irritation75% of notifiers
H318 Causes serious eye damage50% of notifiers
H319 Causes serious eye irritation25% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

21898-65-7

SMILES

CN1C=CC=C1C(=O)C(Cl)(Cl)Cl

InChIKey

LWGNISUGCOYWRL-UHFFFAOYSA-N

InChI

InChI=1S/C7H6Cl3NO/c1-11-4-2-3-5(11)6(12)7(8,9)10/h2-4H,1H3

Weigh it out

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

Names and synonyms

1 names

2,2,2-Trichloro-1-(1-methyl-1H-pyrrol-2-yl)-1-ethanone

Work with 2-Trichloroacetyl-1-methylpyrrole

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

1-Methyl-1H-pyrrole-2-carbonyl chloride26214-68-658 % similar 2-Acetyl-1-methylpyrrole932-16-155 % similar 1-Methyl-1H-pyrrole-2-carboxylic acid6973-60-053 % similar Methyl 1-methylpyrrole-2-carboxylate37619-24-250 % similar 2-(Trichloroacetyl)pyrrole35302-72-841 % similar 1-Methyl-1H-pyrrole-2-acetic acid21898-59-938 % similar 1-Methyl-1H-pyrrole-2-carboxaldehyde1192-58-137 % similar Methyl N-methyl-2-pyrrolylacetate51856-79-237 % similar

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

Elsewhere

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