1-fluoro-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 32036
• Molecular Formular: C8H3F7
• Molecular Mass: 232.0982424
• Monoisotopic Mass: 232.01229764
• SMILES: c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)F
• Canonical SMILES: Fc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3F7/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H
• InChIKey: ZBVDOILFQLAMEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-fluoro-3,5-bis(trifluoromethyl)benzene
• Synonyms: 3,5-Bis-(trifluoromethyl)fluorobenzene; 1,3-Bis(trifluoromethyl)-5-fluorobenzene; alpha,alpha,alpha,alpha',alpha',alpha',5-Heptafluoro-m-xylene; 3,5-Bis(trifluoromethyl)fluorobenzene 98%

Database IDs

• CAS Number: 35564-19-3
• MDL Number: MFCD00017997
• PubChem SID: 160995343
• PubChem CID: 258895

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.8716447
• Log P: 3.8716447
• Molar Refractivity: 38.2218 cm^3
• Polarizability: 13.221164 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8716447

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%