4,5,6-Trichloropyrimidine

C₄HCl₃N₂CAS 1780-27-4183.42 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₄HCl₃N₂
Molar mass: 183.42 g/mol
Exact mass: 181.9205 Da
Melting point: 51–52 °C
Boiling point: 87 °C (at 12 Torr)
logP: 2.44Crippen estimate
Polar surface area: 25.8 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed60% of notifiers
H312 Harmful in contact with skin60% of notifiers
H315 Causes skin irritation60% of notifiers
H319 Causes serious eye irritation60% of notifiers
H332 Harmful if inhaled60% of notifiers
H335 May cause respiratory irritation40% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

1780-27-4

SMILES

Clc1ncnc(Cl)c1Cl

InChIKey

AUWPHGWEYHEAIG-UHFFFAOYSA-N

InChI

InChI=1S/C4HCl3N2/c5-2-3(6)8-1-9-4(2)7/h1H

Weigh it out

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

Names and synonyms

1 names

Pyrimidine, 4,5,6-trichloro-

Work with 4,5,6-Trichloropyrimidine

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

5,6-Dichloropyrimidin-4-amine310400-38-564 % similar 4,5-Dichloro-6-ethylpyrimidine115617-41-956 % similar 4,6-Dichloro-5-iodopyrimidine1137576-38-552 % similar 4,6-Dichloro-5-fluoropyrimidine213265-83-952 % similar 4,6-Dichloro-5-methylpyrimidine4316-97-652 % similar 5-Amino-4,6-dichloropyrimidine5413-85-452 % similar 5-Bromo-4,6-dichloropyrimidine68797-61-552 % similar 2,4,5,6-Tetrachloropyrimidine1780-40-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,4,5-Trichloropyridazine14161-11-6 2,4,6-Trichloropyrimidine3764-01-0 2,4,5-Trichloropyrimidine5750-76-5 3,4,6-Trichloropyridazine6082-66-2

Elsewhere

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