(2,2,2-tribromoethyl)benzene

• ChemBase ID: 83412
• Molecular Formular: C8H7Br3
• Molecular Mass: 342.85318
• Monoisotopic Mass: 339.80978622
• SMILES: BrC(Cc1ccccc1)(Br)Br
• Canonical SMILES: BrC(Cc1ccccc1)(Br)Br
• InChI: InChI=1S/C8H7Br3/c9-8(10,11)6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: BZQONKLQDOHILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2,2-tribromoethyl)benzene
• IUPAC Traditional name: (2,2,2-tribromoethyl)benzene
• Synonyms: 1-(2,2,2-tribromoethyl)benzene

Database IDs

• MDL Number: MFCD00100739
• PubChem SID: 162070530
• PubChem CID: 169270

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.192576
• LogD (pH = 7.4): 4.192576
• Log P: 4.192576
• Molar Refractivity: 59.4134 cm^3
• Polarizability: 22.607286 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true