4-iodo-3,5-dimethyl-1,2-oxazole

• ChemBase ID: 8441
• Molecular Formular: C5H6INO
• Molecular Mass: 223.01171
• Monoisotopic Mass: 222.94941182
• SMILES: o1nc(c(c1C)I)C
• Canonical SMILES: Ic1c(C)noc1C
• InChI: InChI=1S/C5H6INO/c1-3-5(6)4(2)8-7-3/h1-2H3
• InChIKey: NMNOXVWRJISEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3,5-dimethyl-1,2-oxazole
• IUPAC Traditional name: 4-iodo-3,5-dimethyl-1,2-oxazole
• Synonyms: 3,5-Dimethyl-4-iodoisoxazole; 3,5-Dimethyl-4-iodoisoxazole; 4-iodo-3,5-dimethylisoxazole; 3,5-二甲基-4-碘基异噁唑

Database IDs

• CAS Number: 10557-85-4
• MDL Number: MFCD00173743
• PubChem SID: 160971748
• PubChem CID: 613883

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5976516
• LogD (pH = 7.4): 1.597667
• Log P: 1.5976672
• Molar Refractivity: 40.6037 cm^3
• Polarizability: 15.2740965 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-55°C; 53-55°C

Safety Information

• Storage Warning: Irritant/Light Sensitive; LIGHT SENSITIVE; Light Sensitive
• TSCA Listed: false; 否

Product Information

• Purity: 97%; 98%