2-(chloromethyl)-1,4-dioxane

• ChemBase ID: 25138
• Molecular Formular: C5H9ClO2
• Molecular Mass: 136.57676
• Monoisotopic Mass: 136.02910721
• SMILES: O1C(COCC1)CCl
• Canonical SMILES: ClCC1COCCO1
• InChI: InChI=1S/C5H9ClO2/c6-3-5-4-7-1-2-8-5/h5H,1-4H2
• InChIKey: SFABQWISNPPOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1,4-dioxane
• IUPAC Traditional name: 2-(chloromethyl)-1,4-dioxane
• Synonyms: 2-(Chloromethyl)-1,4-dioxane

Database IDs

• CAS Number: 21048-16-8
• MDL Number: MFCD01994526
• PubChem SID: 160988445
• PubChem CID: 89422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6303059
• LogD (pH = 7.4): 0.6303059
• Log P: 0.6303059
• Molar Refractivity: 31.1005 cm^3
• Polarizability: 12.511732 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%