3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-yne

• ChemBase ID: 12067
• Molecular Formular: C8HF13
• Molecular Mass: 344.0727816
• Monoisotopic Mass: 343.98706689
• SMILES: FC(C(C(C(C(C(C#C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: C#CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8HF13/c1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H
• InChIKey: QRRGZVPIVBHZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-yne
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-yne
• Synonyms: 1H-Perfluorooct-1-yne; 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooct-1-yne

Database IDs

• CAS Number: 55756-24-6
• MDL Number: MFCD00042347
• PubChem SID: 160975374
• PubChem CID: 2776337

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.857918
• LogD (pH = 7.4): 4.857918
• Log P: 4.857918
• Molar Refractivity: 38.3393 cm^3
• Polarizability: 14.475579 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95°C

Safety Information

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

Product Information

• Purity: 97%