4-(chloromethyl)-2-(4-iodophenyl)-1,3-oxazole

• ChemBase ID: 243692
• Molecular Formular: C10H7ClINO
• Molecular Mass: 319.52615
• Monoisotopic Mass: 318.92608953
• SMILES: n1c(occ1CCl)c1ccc(cc1)I
• Canonical SMILES: ClCc1coc(n1)c1ccc(cc1)I
• InChI: InChI=1S/C10H7ClINO/c11-5-9-6-14-10(13-9)7-1-3-8(12)4-2-7/h1-4,6H,5H2
• InChIKey: YBVVKNSKEJVTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(4-iodophenyl)-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(4-iodophenyl)-1,3-oxazole
• Synonyms: 4-(chloromethyl)-2-(4-iodophenyl)-1,3-oxazole

Database IDs

• MDL Number: MFCD12816574
• PubChem SID: 164299602
• PubChem CID: 60987377

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.537565
• LogD (pH = 7.4): 3.537566
• Log P: 3.537566
• Molar Refractivity: 74.5762 cm^3
• Polarizability: 25.44164 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 3.621

Product Information

• Purity: 95%