3-bromooxane

• ChemBase ID: 34334
• Molecular Formular: C5H9BrO
• Molecular Mass: 165.02836
• Monoisotopic Mass: 163.98367691
• SMILES: C1COCC(C1)Br
• Canonical SMILES: BrC1CCCOC1
• InChI: InChI=1S/C5H9BrO/c6-5-2-1-3-7-4-5/h5H,1-4H2
• InChIKey: FQBAAVZEEPNKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromooxane
• IUPAC Traditional name: 3-bromooxane
• Synonyms: 3-Bromotetrahydro-2H-pyran; 3-bromooxane; 3-Bromo-tetrahydro-pyran; 3-Bromo-tetrahydropyran

Database IDs

• CAS Number: 13047-01-3
• MDL Number: MFCD07371502
• PubChem SID: 160997641
• PubChem CID: 12251081

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4400991
• LogD (pH = 7.4): 1.4400991
• Log P: 1.4400991
• Molar Refractivity: 32.5505 cm^3
• Polarizability: 12.747909 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.278

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 96%