3-(chloromethyl)oxolane

• ChemBase ID: 258468
• Molecular Formular: C5H9ClO
• Molecular Mass: 120.57736
• Monoisotopic Mass: 120.03419259
• SMILES: O1CC(CCl)CC1
• Canonical SMILES: ClCC1COCC1
• InChI: InChI=1S/C5H9ClO/c6-3-5-1-2-7-4-5/h5H,1-4H2
• InChIKey: JXGGGHUVTCFNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)oxolane
• IUPAC Traditional name: 3-(chloromethyl)oxolane
• Synonyms: 3-(chloromethyl)tetrahydrofuran; 3-Chloromethyl-tetrahydro-furan

Database IDs

• CAS Number: 89181-22-6
• MDL Number: MFCD07778426
• PubChem SID: 164314378
• PubChem CID: 23061577

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8547897
• LogD (pH = 7.4): 0.8547897
• Log P: 0.8547897
• Molar Refractivity: 29.906 cm^3
• Polarizability: 11.759147 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.908

Product Information

• Purity: 95%; 98%