6-iodo-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 51823
• Molecular Formular: C8H6INO2
• Molecular Mass: 275.04321
• Monoisotopic Mass: 274.94432644
• SMILES: c1(=O)n(c2c(o1)cc(cc2)I)C
• Canonical SMILES: Ic1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C8H6INO2/c1-10-6-3-2-5(9)4-7(6)12-8(10)11/h2-4H,1H3
• InChIKey: KWFBOGMGPBWGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-iodo-3-methyl-1,3-benzoxazol-2-one
• Synonyms: 6-Iodo-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

Database IDs

• MDL Number: MFCD16710292
• PubChem SID: 162056586
• PubChem CID: 22287217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1246371
• LogD (pH = 7.4): 2.1246371
• Log P: 2.1246371
• Molar Refractivity: 52.7426 cm^3
• Polarizability: 20.469282 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186 °C; 184-186°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%