2-(1-bromoethyl)-1,3-difluorobenzene

• ChemBase ID: 261379
• Molecular Formular: C8H7BrF2
• Molecular Mass: 221.0419864
• Monoisotopic Mass: 219.96991866
• SMILES: c1(c(F)cccc1F)C(Br)C
• Canonical SMILES: CC(c1c(F)cccc1F)Br
• InChI: InChI=1S/C8H7BrF2/c1-5(9)8-6(10)3-2-4-7(8)11/h2-5H,1H3
• InChIKey: JRZQOIUKCTVPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-bromoethyl)-1,3-difluorobenzene
• IUPAC Traditional name: 2-(1-bromoethyl)-1,3-difluorobenzene
• Synonyms: 2-(1-bromoethyl)-1,3-difluorobenzene

Database IDs

• MDL Number: MFCD11180320
• PubChem SID: 164317289
• PubChem CID: 22996937

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.447962
• LogD (pH = 7.4): 3.447962
• Log P: 3.447962
• Molar Refractivity: 43.76 cm^3
• Polarizability: 16.320745 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 151°C
• Hydrophobicity(logP): 3.739

Product Information

• Purity: 95%