1,3-difluoro-5-(trifluoromethyl)benzene

• ChemBase ID: 98835
• Molecular Formular: C7H3F5
• Molecular Mass: 182.090736
• Monoisotopic Mass: 182.0154912
• SMILES: FC(c1cc(cc(c1)F)F)(F)F
• Canonical SMILES: Fc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C7H3F5/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H
• InChIKey: POCLGXXPDMBMPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3-difluoro-5-(trifluoromethyl)benzene
• Synonyms: 1,3-Difluoro-5-(trifluoromethyl)benzene; 3,5-Difluorobenzotrifluoride

Database IDs

• CAS Number: 401-85-4
• PubChem SID: 162085190
• PubChem CID: 17750858

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: 11.386027 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant