1-iodo-3-(propan-2-yloxy)propan-2-ol

• ChemBase ID: 237921
• Molecular Formular: C6H13IO2
• Molecular Mass: 244.07069
• Monoisotopic Mass: 243.99602766
• SMILES: O(CC(O)CI)C(C)C
• Canonical SMILES: ICC(COC(C)C)O
• InChI: InChI=1S/C6H13IO2/c1-5(2)9-4-6(8)3-7/h5-6,8H,3-4H2,1-2H3
• InChIKey: SVJUEFKXTHJJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-3-(propan-2-yloxy)propan-2-ol
• IUPAC Traditional name: 1-iodo-3-isopropoxypropan-2-ol
• Synonyms: 1-iodo-3-(propan-2-yloxy)propan-2-ol

Database IDs

• MDL Number: MFCD20414825
• PubChem SID: 164293831
• PubChem CID: 64788933

CALCULATED PROPERTIES

• Acid pKa: 13.722512
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3919529
• LogD (pH = 7.4): 1.3919526
• Log P: 1.3919529
• Molar Refractivity: 45.8719 cm^3
• Polarizability: 18.259457 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.144

Product Information

• Purity: 95%