1,4-difluoro-2-(trifluoromethyl)benzene

• ChemBase ID: 66169
• Molecular Formular: C7H3F5
• Molecular Mass: 182.090736
• Monoisotopic Mass: 182.0154912
• SMILES: C(c1c(ccc(c1)F)F)(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C7H3F5/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H
• InChIKey: BLDOSVXRDMTZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-difluoro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,4-difluoro-2-(trifluoromethyl)benzene
• Synonyms: 1,4-Difluoro-2-(trifluoromethyl)benzene; 2,5-Difluorobenzotrifluoride 97%; 2,5-Difluorobenzotrifluoride

Database IDs

• CAS Number: 393-38-4
• MDL Number: MFCD00042494
• PubChem SID: 162031908
• PubChem CID: 11111097

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1364982
• LogD (pH = 7.4): 3.1364982
• Log P: 3.1364982
• Molar Refractivity: 32.4645 cm^3
• Polarizability: 11.386044 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%