1,3,3,4,4-pentafluoro-2-methoxycyclobut-1-ene

• ChemBase ID: 100473
• Molecular Formular: C5H3F5O
• Molecular Mass: 174.068736
• Monoisotopic Mass: 174.01040582
• SMILES: O(C1=C(C(C1(F)F)(F)F)F)C
• Canonical SMILES: COC1=C(F)C(C1(F)F)(F)F
• InChI: InChI=1S/C5H3F5O/c1-11-3-2(6)4(7,8)5(3,9)10/h1H3
• InChIKey: VTGREVXBYIAJOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3,4,4-pentafluoro-2-methoxycyclobut-1-ene
• IUPAC Traditional name: 1,3,3,4,4-pentafluoro-2-methoxycyclobut-1-ene
• Synonyms: 1,3,3,4,4-Pentafluoro-2-methoxycyclobutene 97%

Database IDs

• CAS Number: 359-98-8
• MDL Number: MFCD08458109
• PubChem SID: 162086313
• PubChem CID: 15836861

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1459019
• LogD (pH = 7.4): 1.1459019
• Log P: 1.1459019
• Molar Refractivity: 26.4259 cm^3
• Polarizability: 9.404357 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -42°C
• Boiling Point: 35-37/100mm Hg°C