(1,1-dibromo-2,2,2-trifluoroethyl)(phenyl)mercury

• ChemBase ID: 100717
• Molecular Formular: C8H5Br2F3Hg
• Molecular Mass: 518.5185096
• Monoisotopic Mass: 517.84165182
• SMILES: [Hg](c1ccccc1)C(C(F)(F)F)(Br)Br
• Canonical SMILES: BrC(C(F)(F)F)([Hg]c1ccccc1)Br
• InChI: InChI=1S/C6H5.C2Br2F3.Hg/c1-2-4-6-5-3-1;3-1(4)2(5,6)7;/h1-5H
• InChIKey: NKTSZIULASCAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,1-dibromo-2,2,2-trifluoroethyl)(phenyl)mercury
• IUPAC Traditional name: (1,1-dibromo-2,2,2-trifluoroethyl)(phenyl)mercury
• Synonyms: 1,1-Dibromotrifluoroethyl phenyl mercury

Database IDs

• MDL Number: MFCD02093348
• PubChem SID: 162086581
• PubChem CID: 2773995

CALCULATED PROPERTIES

• Molar Refractivity: 52.7092 cm^3
• Polarizability: 27.412188 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7672
• LogD (pH = 7.4): 3.7672
• Log P: 3.7672

PROPERTIES

Physical Property

• Melting Point: 131-134°C

Safety Information

• Storage Warning: Toxic/Harmful/Light Sensitive

DETAILS

Apollo Scientific Ltd - PC9537

Precursor to bromo(trifluoromethyl)carbene