1,3-difluoro-2-(trifluoromethyl)benzene

• ChemBase ID: 29817
• Molecular Formular: C7H3F5
• Molecular Mass: 182.090736
• Monoisotopic Mass: 182.0154912
• SMILES: C(c1c(cccc1F)F)(F)(F)F
• Canonical SMILES: Fc1cccc(c1C(F)(F)F)F
• InChI: InChI=1S/C7H3F5/c8-4-2-1-3-5(9)6(4)7(10,11)12/h1-3H
• InChIKey: NKKFHDNJRMWBFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3-difluoro-2-(trifluoromethyl)benzene
• Synonyms: 2,6-Difluorobenzotrifluoride; 1,3-Difluoro-2-(trifluoromethyl)benzene

Database IDs

• CAS Number: 64248-60-8
• MDL Number: MFCD03412213
• PubChem SID: 160993124
• PubChem CID: 15614233

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: 11.385389 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: 95%