1-bromo-4-(1-methoxyethyl)benzene

• ChemBase ID: 34411
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: c1(ccc(cc1)Br)C(OC)C
• Canonical SMILES: COC(c1ccc(cc1)Br)C
• InChI: InChI=1S/C9H11BrO/c1-7(11-2)8-3-5-9(10)6-4-8/h3-7H,1-2H3
• InChIKey: DUCFFBWPWJEFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(1-methoxyethyl)benzene
• IUPAC Traditional name: 1-bromo-4-(1-methoxyethyl)benzene
• Synonyms: 1-(4-Bromophenyl)ethyl methyl ether

Database IDs

• MDL Number: MFCD12027065
• PubChem SID: 160997718
• PubChem CID: 10965890

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0343502
• LogD (pH = 7.4): 3.0343502
• Log P: 3.0343502
• Molar Refractivity: 49.6667 cm^3
• Polarizability: 19.291845 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false