4-(2-bromoethyl)-1,2-difluorobenzene

• ChemBase ID: 240754
• Molecular Formular: C8H7BrF2
• Molecular Mass: 221.0419864
• Monoisotopic Mass: 219.96991866
• SMILES: c1(c(ccc(c1)CCBr)F)F
• Canonical SMILES: BrCCc1ccc(c(c1)F)F
• InChI: InChI=1S/C8H7BrF2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5H,3-4H2
• InChIKey: XCKJCCCKEWTUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethyl)-1,2-difluorobenzene
• IUPAC Traditional name: 4-(2-bromoethyl)-1,2-difluorobenzene
• Synonyms: 4-(2-bromoethyl)-1,2-difluorobenzene

Database IDs

• CAS Number: 175018-77-6
• MDL Number: MFCD12025017
• PubChem SID: 164296664
• PubChem CID: 15020053

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3200483
• LogD (pH = 7.4): 3.3200483
• Log P: 3.3200483
• Molar Refractivity: 44.0962 cm^3
• Polarizability: 16.252207 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.239

Product Information

• Purity: 95%; 95+%; 98%