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

• ChemBase ID: 77225
• Molecular Formular: C4H4INO
• Molecular Mass: 208.98513
• Monoisotopic Mass: 208.93376175
• SMILES: n1cc(c(o1)C)I
• Canonical SMILES: Ic1cnoc1C
• InChI: InChI=1S/C4H4INO/c1-3-4(5)2-6-7-3/h2H,1H3
• InChIKey: NFLDXKDDDKVRSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-5-methyl-1,2-oxazole
• IUPAC Traditional name: 4-iodo-5-methyl-1,2-oxazole
• Synonyms: 4-Iodo-5-methyl-isoxazole; 4-Iodo-5-methylisoxazole 97%

Database IDs

• CAS Number: 7064-38-2
• MDL Number: MFCD06411541
• PubChem SID: 162042098
• PubChem CID: 2795461

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4662961
• LogD (pH = 7.4): 1.466297
• Log P: 1.466297
• Molar Refractivity: 36.0122 cm^3
• Polarizability: 13.574103 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-28°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%