2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxirane

• ChemBase ID: 9019
• Molecular Formular: C9H5F13O
• Molecular Mass: 376.1146416
• Monoisotopic Mass: 376.01328164
• SMILES: C(C(C(C(C(CC1OC1)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(CC1CO1)F
• InChI: InChI=1S/C9H5F13O/c10-4(11,1-3-2-23-3)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3H,1-2H2
• InChIKey: KGYUZRBIQCDOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxirane
• IUPAC Traditional name: 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxirane
• Synonyms: 3-(Perfluoro-n-hexyl)-1,2-propenoxide; 3-(Perfluorohexyl)-1,2-propenoxide 97%; (2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)oxirane; (2,2,3,3,4,4,5,5,6,6,7,7,7-十三氟庚基)环氧乙烷

Database IDs

• CAS Number: 38565-52-5
• EC Number: 254-004-4
• MDL Number: MFCD00042356
• PubChem SID: 160972326
• PubChem CID: 170073

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7414045
• LogD (pH = 7.4): 4.7414045
• Log P: 4.7414045
• Molar Refractivity: 43.9556 cm^3
• Polarizability: 17.226852 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80 °C/41 mmHg(lit.); 80°C/41mm
• Flash Point: 195 °F; 91 °C; 91°C
• Density: 1.637 g/mL at 25 °C(lit.); 1.645
• Refractive Index: 1.316; 1.319; n20/D 1.381(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H5F13O