5-(chloromethyl)oxolan-2-one

• ChemBase ID: 59197
• Molecular Formular: C5H7ClO2
• Molecular Mass: 134.56088
• Monoisotopic Mass: 134.01345714
• SMILES: C1C(=O)OC(C1)CCl
• Canonical SMILES: ClCC1CCC(=O)O1
• InChI: InChI=1S/C5H7ClO2/c6-3-4-1-2-5(7)8-4/h4H,1-3H2
• InChIKey: HPLJEKXDAFHJPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)oxolan-2-one
• IUPAC Traditional name: 5-(chloromethyl)oxolan-2-one
• Synonyms: 5-(Chloromethyl)dihydrofuran-2(3H)-one; 5-(chloromethyl)dihydro-2(3H)-furanone

Database IDs

• CAS Number: 39928-72-8
• MDL Number: MFCD13188571
• PubChem SID: 162063960
• PubChem CID: 222073

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8738082
• LogD (pH = 7.4): 0.8738082
• Log P: 0.8738082
• Molar Refractivity: 29.3216 cm^3
• Polarizability: 11.913456 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false