2,4,6-trichloropyrimidine

• ChemBase ID: 24232
• Molecular Formular: C4HCl3N2
• Molecular Mass: 183.42314
• Monoisotopic Mass: 181.92053108
• SMILES: c1(nc(cc(n1)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)nc(n1)Cl
• InChI: InChI=1S/C4HCl3N2/c5-2-1-3(6)9-4(7)8-2/h1H
• InChIKey: DPVIABCMTHHTGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichloropyrimidine
• IUPAC Traditional name: pyrimidine, 2,4,6-trichloro-
• Synonyms: 2,4,6-Trichloropyrimidine; 2,4,6-Trichloro-1,3-diazine; 2,4,6-Trichloropyrimidine 98%; 2,4,6-Trichloropyrimidine; 2,4,6-Trichloro-pyrimidine; NSC 6494; 2,4,6-三氯嘧啶

Database IDs

• CAS Number: 3764-01-0
• EC Number: 223-183-0
• MDL Number: MFCD00006063
• Beilstein Number: 118284
• PubChem SID: 24889479; 24900301; 160987539
• PubChem CID: 77378

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6067295
• LogD (pH = 7.4): 2.6067295
• Log P: 2.6067295
• Molar Refractivity: 39.9531 cm^3
• Polarizability: 14.644699 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Colorless to Pale Yellow Oil
• Melting Point: 21-25°C; 23 - 25°C; 23-25 °C(lit.); 23-25°C
• Boiling Point: 210-215 °C(lit.); 210-215°C; 213-215°C; 213-215°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.595; 1.595 g/mL at 20 °C(lit.)
• Refractive Index: 1.5700; n20/D 1.57(lit.); n20/D 1.570
• Hydrophobicity(logP): 1.883
• Transition Temperature: solidification point 22-25 °C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Corrosive/Harmful/Irritant/Lachrymatory; IRRITANT, AVOID SKIN CONTACT
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 34
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H314
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C4HCl3N2

DETAILS

Sigma Aldrich - T56200

Packaging
25 g in glass bottle

Toronto Research Chemicals - T774180

Fungitoxic substance.

REFERENCES

• Coteron, J., et al.: J. Med. Chem., 53, 6129 (2010)
• Read, M., et al.: Bioorg. Med. Chem., 18, 3885 (2010)
• Selective Suzuki coupling with arylboronic acids has been reported to give 6-arylpyrimidines: J. Heterocycl. Chem., 43, 127 (2006).