2-(3-iodophenoxy)pyrimidine

• ChemBase ID: 42521
• Molecular Formular: C10H7IN2O
• Molecular Mass: 298.07985
• Monoisotopic Mass: 297.96031085
• SMILES: c1(ncccn1)Oc1cc(I)ccc1
• Canonical SMILES: Ic1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C10H7IN2O/c11-8-3-1-4-9(7-8)14-10-12-5-2-6-13-10/h1-7H
• InChIKey: DBYHOIOWIHLZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-iodophenoxy)pyrimidine
• IUPAC Traditional name: 2-(3-iodophenoxy)pyrimidine
• Synonyms: 2-(3-Iodophenoxy)pyrimidine

Database IDs

• MDL Number: MFCD08056676
• PubChem SID: 162047284
• PubChem CID: 18526043

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: 24.02808 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94 °C; 92-94°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%