3-bromooxolane

• ChemBase ID: 63353
• Molecular Formular: C4H7BrO
• Molecular Mass: 151.00178
• Monoisotopic Mass: 149.96802684
• SMILES: C1C(Br)CCO1
• Canonical SMILES: BrC1COCC1
• InChI: InChI=1S/C4H7BrO/c5-4-1-2-6-3-4/h4H,1-3H2
• InChIKey: NPZIPXHYLXTEAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromooxolane
• IUPAC Traditional name: 3-bromooxolane
• Synonyms: 3-Bromotetrahydrofuran

Database IDs

• CAS Number: 19311-37-6
• MDL Number: MFCD09056777
• PubChem SID: 162029092
• PubChem CID: 12929516

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9227364
• LogD (pH = 7.4): 0.9227364
• Log P: 0.9227364
• Molar Refractivity: 27.9059 cm^3
• Polarizability: 10.966795 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%