1-(trifluoromethyl)-3-{[3-(trifluoromethyl)phenyl]methyl}benzene

• ChemBase ID: 9826
• Molecular Formular: C15H10F6
• Molecular Mass: 304.2303192
• Monoisotopic Mass: 304.06866964
• SMILES: C(c1cccc(c1)C(F)(F)F)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)Cc1cccc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C15H10F6/c16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21/h1-6,8-9H,7H2
• InChIKey: GXGZHSTYPHZGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoromethyl)-3-{[3-(trifluoromethyl)phenyl]methyl}benzene
• IUPAC Traditional name: 1-(trifluoromethyl)-3-{[3-(trifluoromethyl)phenyl]methyl}benzene
• Synonyms: 3,3'-Bis(trifluoromethyl)diphenylmethane; 1,1′-Methylene-bis(3-[trifluoromethyl]benzene); 3,3′-Methylenebis(α,α,α-trifluorotoluene); 1,1′-亚甲基双(3-[三氟甲基]苯); 3,3′-亚甲基双(α,α,α-三氟甲苯)

Database IDs

• CAS Number: 86845-35-4
• MDL Number: MFCD00000396
• PubChem SID: 160973133
• PubChem CID: 145114

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.820737
• LogD (pH = 7.4): 5.820737
• Log P: 5.820737
• Molar Refractivity: 67.7426 cm^3
• Polarizability: 23.998592 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 37-39°C; 40-42 °C(lit.)
• Boiling Point: 85-87°C/0.5mm
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: true
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: CH2(C6H4CF3)2