4-(chloromethyl)-1,3-dioxane

• ChemBase ID: 231925
• Molecular Formular: C5H9ClO2
• Molecular Mass: 136.57676
• Monoisotopic Mass: 136.02910721
• SMILES: O1COCCC1CCl
• Canonical SMILES: ClCC1CCOCO1
• InChI: InChI=1S/C5H9ClO2/c6-3-5-1-2-7-4-8-5/h5H,1-4H2
• InChIKey: GKUCVLXFBHZZDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1,3-dioxane
• IUPAC Traditional name: 4-(chloromethyl)-1,3-dioxane
• Synonyms: 4-Chloromethyl-[1,3]dioxane

Database IDs

• CAS Number: 1121-62-6
• MDL Number: MFCD00622396
• PubChem SID: 164287835
• PubChem CID: 4985599

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8003666
• LogD (pH = 7.4): 0.8003666
• Log P: 0.8003666
• Molar Refractivity: 30.7754 cm^3
• Polarizability: 12.511708 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 152°C
• Hydrophobicity(logP): 0.258

Product Information

• Purity: 95%