2-[(3-bromopropoxy)methyl]oxane

• ChemBase ID: 277356
• Molecular Formular: C9H17BrO2
• Molecular Mass: 237.13408
• Monoisotopic Mass: 236.04119178
• SMILES: O1C(COCCCBr)CCCC1
• Canonical SMILES: BrCCCOCC1CCCCO1
• InChI: InChI=1S/C9H17BrO2/c10-5-3-6-11-8-9-4-1-2-7-12-9/h9H,1-8H2
• InChIKey: XKUMHXBVACTUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-bromopropoxy)methyl]oxane
• IUPAC Traditional name: 2-[(3-bromopropoxy)methyl]oxane
• Synonyms: 2-[(3-bromopropoxy)methyl]oxane

Database IDs

• MDL Number: MFCD11102053
• PubChem SID: 164333266
• PubChem CID: 43135442

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.897652
• LogD (pH = 7.4): 1.897652
• Log P: 1.897652
• Molar Refractivity: 53.0604 cm^3
• Polarizability: 20.725348 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.945

Product Information

• Purity: 95%