7-iodo-3,4-dihydro-2H-1,5-benzodioxepine

• ChemBase ID: 44319
• Molecular Formular: C9H9IO2
• Molecular Mass: 276.07103
• Monoisotopic Mass: 275.96472753
• SMILES: c12cc(ccc1OCCCO2)I
• Canonical SMILES: Ic1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C9H9IO2/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6H,1,4-5H2
• InChIKey: CIZHAPZOOAJDCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-iodo-3,4-dihydro-2H-1,5-benzodioxepine
• IUPAC Traditional name: 7-iodo-3,4-dihydro-2H-1,5-benzodioxepine
• Synonyms: 7-Iodo-3,4-dihydro-2H-1,5-benzodioxepine

Database IDs

• CAS Number: 306934-90-7
• MDL Number: MFCD02677706
• PubChem SID: 162049082
• PubChem CID: 2776396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4752827
• LogD (pH = 7.4): 2.4752827
• Log P: 2.4752827
• Molar Refractivity: 55.2433 cm^3
• Polarizability: 21.68673 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%; 95%