1,3-diiodopropan-2-ol

• ChemBase ID: 127048
• Molecular Formular: C3H6I2O
• Molecular Mass: 311.88808
• Monoisotopic Mass: 311.85081081
• SMILES: OC(CI)CI
• Canonical SMILES: ICC(CI)O
• InChI: InChI=1S/C3H6I2O/c4-1-3(6)2-5/h3,6H,1-2H2
• InChIKey: DNKPFCQEGBJJTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diiodopropan-2-ol
• IUPAC Traditional name: diiodohydroxypropane
• Synonyms: Diiodohydroxypropane; 1,3-Diiodopropan-2-ol

Database IDs

• CAS Number: 534-08-7
• EC Number: 208-586-1
• PubChem SID: 162221371
• PubChem CID: 68295
• ATC CODE: D08AG04
• Chemspider ID: 61592
• MeSH Name: 1,3-diiodo-2-propanol
• Wikipedia Title: Diiodohydroxypropane

CALCULATED PROPERTIES

• Acid pKa: 14.163704
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7899008
• LogD (pH = 7.4): 1.7899007
• Log P: 1.7899008
• Molar Refractivity: 43.3905 cm^3
• Polarizability: 17.629087 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%