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

• ChemBase ID: 80714
• Molecular Formular: C10H8INO
• Molecular Mass: 285.08109
• Monoisotopic Mass: 284.96506188
• SMILES: o1c(c(c(n1)C)I)c1ccccc1
• Canonical SMILES: Cc1noc(c1I)c1ccccc1
• InChI: InChI=1S/C10H8INO/c1-7-9(11)10(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: RLZGZJOMCXKYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3-methyl-5-phenyl-1,2-oxazole
• IUPAC Traditional name: 4-iodo-3-methyl-5-phenyl-1,2-oxazole
• Synonyms: 4-Iodo-3-methyl-5-phenyl-1,2-oxazole; (4-Iodo-3-methyl-1,2-oxazol-5-yl)benzene; (4-Iodo-3-methylisoxazol-5-yl)benzene; 4-Iodo-3-methyl-5-phenylisoxazole

Database IDs

• CAS Number: 16114-53-7
• MDL Number: MFCD03086126
• PubChem SID: 162067834
• PubChem CID: 2776520

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9653249
• LogD (pH = 7.4): 2.9653323
• Log P: 2.9653323
• Molar Refractivity: 60.4677 cm^3
• Polarizability: 24.092552 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 97%