1-(2-bromoethoxy)-3-ethylbenzene

• ChemBase ID: 232988
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: c1c(OCCBr)cccc1CC
• Canonical SMILES: BrCCOc1cccc(c1)CC
• InChI: InChI=1S/C10H13BrO/c1-2-9-4-3-5-10(8-9)12-7-6-11/h3-5,8H,2,6-7H2,1H3
• InChIKey: MMUVKYKAWRDETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethoxy)-3-ethylbenzene
• IUPAC Traditional name: 1-(2-bromoethoxy)-3-ethylbenzene
• Synonyms: 1-(2-bromoethoxy)-3-ethylbenzene

Database IDs

• CAS Number: 125797-09-3
• MDL Number: MFCD06654959
• PubChem SID: 164288898
• PubChem CID: 3816256

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6235497
• LogD (pH = 7.4): 3.6235497
• Log P: 3.6235497
• Molar Refractivity: 54.4902 cm^3
• Polarizability: 20.93947 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.821

Product Information

• Purity: 95%