2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-ol

• ChemBase ID: 9755
• Molecular Formular: C8H3F15O
• Molecular Mass: 400.084868
• Monoisotopic Mass: 399.99443802
• SMILES: C(CO)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H3F15O/c9-2(10,1-24)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h24H,1H2
• InChIKey: PJDOLCGOTSNFJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-ol
• IUPAC Traditional name: pentadecafluoro-1-octanol
• Synonyms: 1H,1H-Pentadecafluoro-1-octanol; 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-1-octanol; 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-1-octanol; 1H,1H-Perfluoro-1-octanol; 1H,1H-Perfluorooctan-1-ol 98%; 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-十五氟-1-辛醇; 1H,1H-全氟-1-辛醇

Database IDs

• CAS Number: 307-30-2
• EC Number: 206-197-1
• MDL Number: MFCD00004675
• Beilstein Number: 1716494
• PubChem SID: 160973062; 24855589
• PubChem CID: 67543

CALCULATED PROPERTIES

• Acid pKa: 12.621079
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6403756
• LogD (pH = 7.4): 4.6403728
• Log P: 4.6403756
• Molar Refractivity: 41.7194 cm^3
• Polarizability: 16.498053 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36.5-40°C; 36-37°C; 43-47°C; 44-47 °C(lit.)
• Boiling Point: 160-162°C; 160-162°C; 163-165 °C(lit.); 163-165°C
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.338; 1.388
• Refractive Index: 1.3080; 1.3084

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: CF3(CF2)6CH2OH

DETAILS

Sigma Aldrich - 257451

Packaging
5, 25 g in glass bottle