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

• ChemBase ID: 51822
• Molecular Formular: C7H4INO2
• Molecular Mass: 261.01663
• Monoisotopic Mass: 260.92867637
• SMILES: c1(=O)[nH]c2c(o1)cc(cc2)I
• Canonical SMILES: Ic1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C7H4INO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
• InChIKey: ISXIMZPIWYVLBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19932-87-7
• MDL Number: MFCD08669499
• PubChem SID: 162056585
• PubChem CID: 12032371

CALCULATED PROPERTIES

• Acid pKa: 9.468557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2605267
• LogD (pH = 7.4): 2.257063
• Log P: 2.260571
• Molar Refractivity: 49.6267 cm^3
• Polarizability: 18.682657 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 (lit) °C; 180°C(lit); 209 - 211°C
• Hydrophobicity(logP): 2.281

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%