4-iodo-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 50723
• Molecular Formular: C8H6INO
• Molecular Mass: 259.04381
• Monoisotopic Mass: 258.94941182
• SMILES: N1C(=O)Cc2c1cccc2I
• Canonical SMILES: O=C1Nc2c(C1)c(I)ccc2
• InChI: InChI=1S/C8H6INO/c9-6-2-1-3-7-5(6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
• InChIKey: FSVJYSYFLBFUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 4-iodo-1,3-dihydroindol-2-one
• Synonyms: 4-Iodo-1,3-dihydro-2H-indol-2-one

Database IDs

• CAS Number: 179536-52-8
• MDL Number: MFCD09835632
• PubChem SID: 162055486
• PubChem CID: 10923225

CALCULATED PROPERTIES

• Acid pKa: 12.897891
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0009947
• LogD (pH = 7.4): 2.0009933
• Log P: 2.0009947
• Molar Refractivity: 52.9474 cm^3
• Polarizability: 19.703905 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%