1,2,3-trifluoro-5-(trifluoromethyl)benzene

• ChemBase ID: 8157
• Molecular Formular: C7H2F6
• Molecular Mass: 200.0811992
• Monoisotopic Mass: 200.00606938
• SMILES: c1(c(c(cc(c1)C(F)(F)F)F)F)F
• Canonical SMILES: Fc1c(F)cc(cc1F)C(F)(F)F
• InChI: InChI=1S/C7H2F6/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H
• InChIKey: WIMUDCCCIFLMQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trifluoro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2,3-trifluoro-5-(trifluoromethyl)benzene
• Synonyms: 3,4,5-Trifluorobenzotrifluoride 97%; 3,4,5-Trifluorobenzotrifluoride

Database IDs

• CAS Number: 80172-04-9
• MDL Number: MFCD00153280
• PubChem SID: 160971464
• PubChem CID: 2777014

CALCULATED PROPERTIES

• Log P: 3.2792
• Molar Refractivity: 32.6809 cm^3
• Polarizability: 11.409499 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2792
• LogD (pH = 7.4): 3.2792

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%