2,4-dichloro-5-(iodomethyl)pyrimidine

• ChemBase ID: 45046
• Molecular Formular: C5H3Cl2IN2
• Molecular Mass: 288.90119
• Monoisotopic Mass: 287.87180147
• SMILES: n1c(c(cnc1Cl)CI)Cl
• Canonical SMILES: ICc1cnc(nc1Cl)Cl
• InChI: InChI=1S/C5H3Cl2IN2/c6-4-3(1-8)2-9-5(7)10-4/h2H,1H2
• InChIKey: NEIMQFSSWKAYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-(iodomethyl)pyrimidine
• IUPAC Traditional name: 2,4-dichloro-5-(iodomethyl)pyrimidine
• Synonyms: 2,4-Dichloro-5-(iodomethyl)pyrimidine

Database IDs

• CAS Number: 7627-44-3
• MDL Number: MFCD12827832
• PubChem SID: 162049809
• PubChem CID: 21939352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9855227
• LogD (pH = 7.4): 2.9855227
• Log P: 2.9855227
• Molar Refractivity: 52.1861 cm^3
• Polarizability: 19.713625 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 79 °C; 78-79°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%