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

• ChemBase ID: 29896
• Molecular Formular: C8H3F7
• Molecular Mass: 232.0982424
• Monoisotopic Mass: 232.01229764
• SMILES: c1(c(c(ccc1)C(F)(F)F)F)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1F)C(F)(F)F)(F)F
• InChI: InChI=1S/C8H3F7/c9-6-4(7(10,11)12)2-1-3-5(6)8(13,14)15/h1-3H
• InChIKey: YSCWHYSFVNCLNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1,3-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 2-fluoro-1,3-bis(trifluoromethyl)benzene
• Synonyms: 2-Fluoro-1,3-bis-(trifluoromethyl)benzene; 2,6-Bis(trifluoromethyl)fluorobenzene 98%

Database IDs

• CAS Number: 887268-09-9
• MDL Number: MFCD04972866
• PubChem SID: 160993203
• PubChem CID: 44717392

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8716447
• LogD (pH = 7.4): 3.8716447
• Log P: 3.8716447
• Molar Refractivity: 38.2218 cm^3
• Polarizability: 13.220558 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%