2,2-bis(trifluoromethyl)-1,3-dioxolane

• ChemBase ID: 100902
• Molecular Formular: C5H4F6O2
• Molecular Mass: 210.0744792
• Monoisotopic Mass: 210.01154869
• SMILES: O1C(C(F)(F)F)(C(F)(F)F)OCC1
• Canonical SMILES: FC(C1(OCCO1)C(F)(F)F)(F)F
• InChI: InChI=1S/C5H4F6O2/c6-4(7,8)3(5(9,10)11)12-1-2-13-3/h1-2H2
• InChIKey: PQNNUQKDERZMPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(trifluoromethyl)-1,3-dioxolane
• IUPAC Traditional name: 2,2-bis(trifluoromethyl)-1,3-dioxolane
• Synonyms: 2,2-Bis(trifluoromethyl)-1,3-dioxolane; 2,2-Bis(trifluoromethyl)-1,3-dioxolane 99%; 2,2-双(三氟甲基)-1,3-二氧戊环

Database IDs

• CAS Number: 1765-26-0
• MDL Number: MFCD00191832
• PubChem SID: 162087105; 24864619
• PubChem CID: 120560

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3764265
• LogD (pH = 7.4): 2.3764265
• Log P: 2.3764265
• Molar Refractivity: 27.8324 cm^3
• Polarizability: 10.611294 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-107 °C(lit.); 106-107°C
• Flash Point: >113 °C; >235.4 °F
• Density: 1.53; 1.53 g/mL at 25 °C(lit.)
• Refractive Index: 1.312; n20/D 1.312(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: JH6807500
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C5H4F6O2

DETAILS

Sigma Aldrich - 394823

Packaging
1 g in glass bottle