4-iodo-2,3-dihydro-1H-indole

• ChemBase ID: 53668
• Molecular Formular: C8H8IN
• Molecular Mass: 245.06029
• Monoisotopic Mass: 244.97014726
• SMILES: N1CCc2c(cccc12)I
• Canonical SMILES: Ic1cccc2c1CCN2
• InChI: InChI=1S/C8H8IN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-3,10H,4-5H2
• InChIKey: ICRWMYXARVZGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2,3-dihydro-1H-indole
• IUPAC Traditional name: 4-iodo-2,3-dihydro-1H-indole
• Synonyms: 4-Iodo-2,3-dihydro-1H-indole; 4-Iodoindoline

Database IDs

• CAS Number: 939759-03-2
• MDL Number: MFCD07371621
• PubChem SID: 162058431
• PubChem CID: 16244444

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.38883
• LogD (pH = 7.4): 2.4145193
• Log P: 2.414857
• Molar Refractivity: 52.9239 cm^3
• Polarizability: 19.468613 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 95%; 95+%