3-(2-bromoethyl)oxolan-2-one

• ChemBase ID: 236452
• Molecular Formular: C6H9BrO2
• Molecular Mass: 193.03846
• Monoisotopic Mass: 191.97859153
• SMILES: C1(=O)OCCC1CCBr
• Canonical SMILES: BrCCC1CCOC1=O
• InChI: InChI=1S/C6H9BrO2/c7-3-1-5-2-4-9-6(5)8/h5H,1-4H2
• InChIKey: IGLXGNWTGHUHHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoethyl)oxolan-2-one
• IUPAC Traditional name: 3-(2-bromoethyl)oxolan-2-one
• Synonyms: 3-(2-bromoethyl)oxolan-2-one

Database IDs

• MDL Number: MFCD18971447
• PubChem SID: 164292362
• PubChem CID: 522752

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2405148
• LogD (pH = 7.4): 1.2405148
• Log P: 1.2405148
• Molar Refractivity: 37.4468 cm^3
• Polarizability: 14.739267 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.248

Product Information

• Purity: 95%