4,6-dichloro-5-iodopyrimidine

• ChemBase ID: 69323
• Molecular Formular: C4HCl2IN2
• Molecular Mass: 274.87461
• Monoisotopic Mass: 273.8561514
• SMILES: c1nc(c(c(n1)Cl)I)Cl
• Canonical SMILES: Clc1ncnc(c1I)Cl
• InChI: InChI=1S/C4HCl2IN2/c5-3-2(7)4(6)9-1-8-3/h1H
• InChIKey: YKSZLCOPANWXES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-iodopyrimidine
• IUPAC Traditional name: 4,6-dichloro-5-iodopyrimidine
• Synonyms: 4,6-Dichloro-5-iodopyrimidine

Database IDs

• CAS Number: 1137576-38-5
• MDL Number: MFCD18072689
• PubChem SID: 162035050
• PubChem CID: 56763824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6271236
• LogD (pH = 7.4): 2.6271236
• Log P: 2.6271236
• Molar Refractivity: 47.817 cm^3
• Polarizability: 18.074577 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%