5-bromo-3,4-dihydro-2H-pyran

• ChemBase ID: 243290
• Molecular Formular: C5H7BrO
• Molecular Mass: 163.01248
• Monoisotopic Mass: 161.96802684
• SMILES: C1(=COCCC1)Br
• Canonical SMILES: BrC1=COCCC1
• InChI: InChI=1S/C5H7BrO/c6-5-2-1-3-7-4-5/h4H,1-3H2
• InChIKey: BOKLDMFBZUFZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3,4-dihydro-2H-pyran
• IUPAC Traditional name: 3-bromo-5,6-dihydro-4H-pyran
• Synonyms: 5-bromo-3,4-dihydro-2H-pyran

Database IDs

• MDL Number: MFCD20483699
• PubChem SID: 164299200
• PubChem CID: 5325865

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2324582
• LogD (pH = 7.4): 1.2324582
• Log P: 1.2324582
• Molar Refractivity: 32.9358 cm^3
• Polarizability: 12.505683 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.484

Product Information

• Purity: 95%