tetrachloropyrimidine

• ChemBase ID: 69813
• Molecular Formular: C4Cl4N2
• Molecular Mass: 217.8682
• Monoisotopic Mass: 215.88155873
• SMILES: c1(nc(c(c(n1)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)c(c(n1)Cl)Cl
• InChI: InChI=1S/C4Cl4N2/c5-1-2(6)9-4(8)10-3(1)7
• InChIKey: GVBHCMNXRKOJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachloropyrimidine
• IUPAC Traditional name: pyrimidine, tetrachloro-
• Synonyms: 2,4,5,6-Tetrachloropyrimidine; 2,4,5,6,-TETRACHLOROPYRIMIDINE; 2,4,5,6-Tetrachloropyrimidine; 2,4,5,6-四氯嘧啶

Database IDs

• CAS Number: 1780-40-1
• EC Number: 217-228-3
• MDL Number: MFCD00006062
• PubChem SID: 162035538; 24854821
• PubChem CID: 15690

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2107742
• LogD (pH = 7.4): 3.2107742
• Log P: 3.2107742
• Molar Refractivity: 44.7579 cm^3
• Polarizability: 16.711826 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70 °C(lit.); 68-70°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Lachrymatory
• RTECS: UV9745000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-27-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C4Cl4N2

DETAILS

MP Biomedicals - 05219170

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 246719

Packaging
25 g in glass bottle