2,3-dibromooxane

• ChemBase ID: 248728
• Molecular Formular: C5H8Br2O
• Molecular Mass: 243.92442
• Monoisotopic Mass: 241.89418888
• SMILES: C1(OCCCC1Br)Br
• Canonical SMILES: BrC1OCCCC1Br
• InChI: InChI=1S/C5H8Br2O/c6-4-2-1-3-8-5(4)7/h4-5H,1-3H2
• InChIKey: MQJVXKXCTDBRER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromooxane
• IUPAC Traditional name: 2,3-dibromooxane
• Synonyms: 2,3-dibromooxane; 2,3-DibroMotetrahydro-2H-pyran

Database IDs

• CAS Number: 56660-59-4
• MDL Number: MFCD19105072
• PubChem SID: 164304638
• PubChem CID: 10911743

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8789493
• LogD (pH = 7.4): 1.8789493
• Log P: 1.8789493
• Molar Refractivity: 39.9346 cm^3
• Polarizability: 15.851179 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.431

Product Information

• Purity: 95%; 98%