2-bromo-1,3,5-tris(trifluoromethyl)benzene

• ChemBase ID: 98366
• Molecular Formular: C9H2BrF9
• Molecular Mass: 361.0018088
• Monoisotopic Mass: 359.91961604
• SMILES: FC(c1c(c(cc(c1)C(F)(F)F)C(F)(F)F)Br)(F)F
• Canonical SMILES: Brc1c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H2BrF9/c10-6-4(8(14,15)16)1-3(7(11,12)13)2-5(6)9(17,18)19/h1-2H
• InChIKey: VCOPASKQGGTLRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3,5-tris(trifluoromethyl)benzene
• IUPAC Traditional name: 2-bromo-1,3,5-tris(trifluoromethyl)benzene
• Synonyms: 2,4,6-Tris(trifluoromethyl)bromobenzene

Database IDs

• MDL Number: MFCD01313161
• PubChem SID: 162084804
• PubChem CID: 2778046

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.375544
• LogD (pH = 7.4): 5.375544
• Log P: 5.375544
• Molar Refractivity: 51.6019 cm^3
• Polarizability: 18.412025 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful