2-(4-iodophenoxy)pyrimidine

• ChemBase ID: 42121
• Molecular Formular: C10H7IN2O
• Molecular Mass: 298.07985
• Monoisotopic Mass: 297.96031085
• SMILES: c1(ncccn1)Oc1ccc(I)cc1
• Canonical SMILES: Ic1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C10H7IN2O/c11-8-2-4-9(5-3-8)14-10-12-6-1-7-13-10/h1-7H
• InChIKey: ACTXYGJBAXDKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodophenoxy)pyrimidine
• IUPAC Traditional name: 2-(4-iodophenoxy)pyrimidine
• Synonyms: 2-(4-Iodophenoxy)pyrimidine

Database IDs

• CAS Number: 330792-86-4
• MDL Number: MFCD01443687
• PubChem SID: 162046884
• PubChem CID: 1484617

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1577518
• LogD (pH = 7.4): 3.1577532
• Log P: 3.1577532
• Molar Refractivity: 62.2716 cm^3
• Polarizability: 24.027641 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 90 °C; 87-90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%