5-iodo-2,3-dihydro-1-benzofuran

• ChemBase ID: 10555
• Molecular Formular: C8H7IO
• Molecular Mass: 246.04505
• Monoisotopic Mass: 245.95416284
• SMILES: c1c(cc2c(c1)OCC2)I
• Canonical SMILES: Ic1ccc2c(c1)CCO2
• InChI: InChI=1S/C8H7IO/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5H,3-4H2
• InChIKey: BSLVNOLUEJOXMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 5-iodo-2,3-dihydro-1-benzofuran
• Synonyms: 5-Iodo-2,3-dihydrobenzofuran; 2,3-Dihydro-5-iodo-1-benzofuran; 2,3-Dihydro-5-iodobenzo[b]furan 95%+

Database IDs

• CAS Number: 132464-84-7
• MDL Number: MFCD00817051
• PubChem SID: 160973862
• PubChem CID: 2736133

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7844076
• LogD (pH = 7.4): 2.7844076
• Log P: 2.7844076
• Molar Refractivity: 49.1933 cm^3
• Polarizability: 19.050718 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-65°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%