1-[2-(2-bromoethoxy)phenyl]ethan-1-one

• ChemBase ID: 233218
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: c1(C(=O)C)c(OCCBr)cccc1
• Canonical SMILES: BrCCOc1ccccc1C(=O)C
• InChI: InChI=1S/C10H11BrO2/c1-8(12)9-4-2-3-5-10(9)13-7-6-11/h2-5H,6-7H2,1H3
• InChIKey: BDCJLOGWIWITNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-bromoethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(2-bromoethoxy)phenyl]ethanone
• Synonyms: 1-[2-(2-bromoethoxy)phenyl]ethanone

Database IDs

• MDL Number: MFCD04635887
• PubChem SID: 164289128
• PubChem CID: 2452242

CALCULATED PROPERTIES

• Acid pKa: 15.623816
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2232072
• LogD (pH = 7.4): 2.2232072
• Log P: 2.2232072
• Molar Refractivity: 55.2508 cm^3
• Polarizability: 21.146381 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.533

Product Information

• Purity: 95%