1,2-bis(trifluoromethyl)benzene

• ChemBase ID: 66077
• Molecular Formular: C8H4F6
• Molecular Mass: 214.1077792
• Monoisotopic Mass: 214.02171945
• SMILES: c1(c(cccc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1ccccc1C(F)(F)F)(F)F
• InChI: InChI=1S/C8H4F6/c9-7(10,11)5-3-1-2-4-6(5)8(12,13)14/h1-4H
• InChIKey: XXZOEDQFGXTEAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2-bis(trifluoromethyl)benzene
• Synonyms: 1,2-Bis(trifluoromethyl)benzene; 1,2-Bis-(trifluoromethyl)benzene

Database IDs

• CAS Number: 433-95-4
• MDL Number: MFCD03094218
• PubChem SID: 162031816
• PubChem CID: 9818

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7289429
• LogD (pH = 7.4): 3.7289429
• Log P: 3.7289429
• Molar Refractivity: 38.0054 cm^3
• Polarizability: 13.189219 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%