4-bromo-2,6-dimethyloxane

• ChemBase ID: 242745
• Molecular Formular: C7H13BrO
• Molecular Mass: 193.08152
• Monoisotopic Mass: 192.01497704
• SMILES: O1C(CC(CC1C)Br)C
• Canonical SMILES: BrC1CC(C)OC(C1)C
• InChI: InChI=1S/C7H13BrO/c1-5-3-7(8)4-6(2)9-5/h5-7H,3-4H2,1-2H3
• InChIKey: JARBCNALBGKFFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-dimethyloxane
• IUPAC Traditional name: 4-bromo-2,6-dimethyloxane
• Synonyms: 4-bromo-2,6-dimethyloxane

Database IDs

• MDL Number: MFCD20624741
• PubChem SID: 164298655
• PubChem CID: 13549672

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8158462
• LogD (pH = 7.4): 1.8158462
• Log P: 1.8158462
• Molar Refractivity: 41.6089 cm^3
• Polarizability: 16.341442 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.266

Product Information

• Purity: 95%