2-(chloromethyl)-1,4-dioxaspiro[4.4]nonane

• ChemBase ID: 249444
• Molecular Formular: C8H13ClO2
• Molecular Mass: 176.64062
• Monoisotopic Mass: 176.06040734
• SMILES: C12(OC(CO1)CCl)CCCC2
• Canonical SMILES: ClCC1COC2(O1)CCCC2
• InChI: InChI=1S/C8H13ClO2/c9-5-7-6-10-8(11-7)3-1-2-4-8/h7H,1-6H2
• InChIKey: YIFKYXFYLABVBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1,4-dioxaspiro[4.4]nonane
• IUPAC Traditional name: 2-(chloromethyl)-1,4-dioxaspiro[4.4]nonane
• Synonyms: 2-(chloromethyl)-1,4-dioxaspiro[4.4]nonane

Database IDs

• CAS Number: 22195-53-5
• MDL Number: MFCD02975829
• PubChem SID: 164305354
• PubChem CID: 237903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0280228
• LogD (pH = 7.4): 2.0280228
• Log P: 2.0280228
• Molar Refractivity: 42.9095 cm^3
• Polarizability: 17.269045 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.806

Product Information

• Purity: 95%