4,5,6-trichloropyrimidine

• ChemBase ID: 67324
• Molecular Formular: C4HCl3N2
• Molecular Mass: 183.42314
• Monoisotopic Mass: 181.92053108
• SMILES: c1nc(c(c(n1)Cl)Cl)Cl
• Canonical SMILES: Clc1c(Cl)ncnc1Cl
• InChI: InChI=1S/C4HCl3N2/c5-2-3(6)8-1-9-4(2)7/h1H
• InChIKey: AUWPHGWEYHEAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6-trichloropyrimidine
• IUPAC Traditional name: 4,5,6-trichloropyrimidine
• Synonyms: 4,5,6-Trichloropyrimidine; 4,5,6-Trichloro-1,3-diazine

Database IDs

• CAS Number: 1780-27-4
• MDL Number: MFCD08458457
• PubChem SID: 162033060
• PubChem CID: 249007

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.302224
• LogD (pH = 7.4): 2.302224
• Log P: 2.302224
• Molar Refractivity: 39.2593 cm^3
• Polarizability: 14.603429 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53°C
• Boiling Point: 87°C/12mm

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%