1,1-diethoxy-2-iodoethane

• ChemBase ID: 64056
• Molecular Formular: C6H13IO2
• Molecular Mass: 244.07069
• Monoisotopic Mass: 243.99602766
• SMILES: C(CI)(OCC)OCC
• Canonical SMILES: ICC(OCC)OCC
• InChI: InChI=1S/C6H13IO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3
• InChIKey: FWNJFIHTBFQKJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethoxy-2-iodoethane
• IUPAC Traditional name: 1,1-diethoxy-2-iodoethane
• Synonyms: 1,1-Diethoxy-2-iodoethane

Database IDs

• CAS Number: 51806-20-3
• MDL Number: MFCD21648225
• PubChem SID: 162029795
• PubChem CID: 12504791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0127218
• LogD (pH = 7.4): 2.0127218
• Log P: 2.0127218
• Molar Refractivity: 46.1307 cm^3
• Polarizability: 18.324257 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%