1-(2-bromoethoxy)-3-methylbenzene

• ChemBase ID: 31368
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: c1c(OCCBr)cccc1C
• Canonical SMILES: BrCCOc1cccc(c1)C
• InChI: InChI=1S/C9H11BrO/c1-8-3-2-4-9(7-8)11-6-5-10/h2-4,7H,5-6H2,1H3
• InChIKey: QWTWDWKIMDVQDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethoxy)-3-methylbenzene
• IUPAC Traditional name: 1-(2-bromoethoxy)-3-methylbenzene
• Synonyms: 1-(2-Bromo-ethoxy)-3-methyl-benzene

Database IDs

• MDL Number: MFCD02030600
• PubChem SID: 160994675
• PubChem CID: 1622571

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.178981
• LogD (pH = 7.4): 3.178981
• Log P: 3.178981
• Molar Refractivity: 49.8892 cm^3
• Polarizability: 19.119795 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false