1,2-dibromo-1,3,3,3-tetrafluoro-1-methoxypropane

• ChemBase ID: 99041
• Molecular Formular: C4H4Br2F4O
• Molecular Mass: 303.8755728
• Monoisotopic Mass: 301.85650163
• SMILES: BrC(C(C(F)(F)F)Br)(F)OC
• Canonical SMILES: COC(C(C(F)(F)F)Br)(Br)F
• InChI: InChI=1S/C4H4Br2F4O/c1-11-3(6,7)2(5)4(8,9)10/h2H,1H3
• InChIKey: PUPKPTWIRXQRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-1,3,3,3-tetrafluoro-1-methoxypropane
• IUPAC Traditional name: 1,2-dibromo-1,3,3,3-tetrafluoro-1-methoxypropane
• Synonyms: 1,2-Dibromo-1-methoxy-1,3,3,3-tetrafluoropropane; 1,2-Dibromo-1,3,3,3-tetrafluoropropyl methyl ether 97%

Database IDs

• CAS Number: 885276-42-6
• PubChem SID: 162085341
• PubChem CID: 45075685

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.194596
• LogD (pH = 7.4): 3.194596
• Log P: 3.194596
• Molar Refractivity: 38.668 cm^3
• Polarizability: 15.039398 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

• Storage Warning: Irritant