1-(2-bromoethoxy)-2-(propan-2-yl)benzene

• ChemBase ID: 31799
• Molecular Formular: C11H15BrO
• Molecular Mass: 243.1402
• Monoisotopic Mass: 242.0306271
• SMILES: c1(c(OCCBr)cccc1)C(C)C
• Canonical SMILES: BrCCOc1ccccc1C(C)C
• InChI: InChI=1S/C11H15BrO/c1-9(2)10-5-3-4-6-11(10)13-8-7-12/h3-6,9H,7-8H2,1-2H3
• InChIKey: DAGDLSRRQJATCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethoxy)-2-(propan-2-yl)benzene
• IUPAC Traditional name: 1-(2-bromoethoxy)-2-isopropylbenzene
• Synonyms: 1-(2-Bromo-ethoxy)-2-isopropyl-benzene; 1-(2-bromoethoxy)-2-isopropylbenzene

Database IDs

• CAS Number: 3245-44-1
• MDL Number: MFCD02030521
• PubChem SID: 160995106
• PubChem CID: 24700683

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9105687
• LogD (pH = 7.4): 3.9105687
• Log P: 3.9105687
• Molar Refractivity: 59.0388 cm^3
• Polarizability: 22.763403 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false