4-iodo-5-methyl-3-phenyl-1,2-oxazole

• ChemBase ID: 80471
• Molecular Formular: C10H8INO
• Molecular Mass: 285.08109
• Monoisotopic Mass: 284.96506188
• SMILES: n1c(c2ccccc2)c(c(o1)C)I
• Canonical SMILES: Cc1onc(c1I)c1ccccc1
• InChI: InChI=1S/C10H8INO/c1-7-9(11)10(12-13-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: DDVPBKUHWSZYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-5-methyl-3-phenyl-1,2-oxazole
• IUPAC Traditional name: 4-iodo-5-methyl-3-phenyl-1,2-oxazole
• Synonyms: 4-Iodo-5-methyl-3-phenylisoxazole

Database IDs

• CAS Number: 31295-66-6
• MDL Number: MFCD02681888
• PubChem SID: 162067591
• PubChem CID: 2776150

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.499371
• LogD (pH = 7.4): 3.4993727
• Log P: 3.4993727
• Molar Refractivity: 60.7764 cm^3
• Polarizability: 24.091476 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%