1-fluoro-2,4-bis(trifluoromethyl)benzene

• ChemBase ID: 29793
• Molecular Formular: C8H3F7
• Molecular Mass: 232.0982424
• Monoisotopic Mass: 232.01229764
• SMILES: c1(c(cc(cc1)C(F)(F)F)C(F)(F)F)F
• Canonical SMILES: Fc1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3F7/c9-6-2-1-4(7(10,11)12)3-5(6)8(13,14)15/h1-3H
• InChIKey: KIVISFSUGQQCCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2,4-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-fluoro-2,4-bis(trifluoromethyl)benzene
• Synonyms: 2,4-Bis-(trifluoromethyl)fluorobenzene; 2,4-Bis(trifluoromethyl)fluorobenzene 98%

Database IDs

• CAS Number: 36649-94-2
• MDL Number: MFCD04972681
• PubChem SID: 160993100
• PubChem CID: 20363895

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: 13.220897 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: 95%