4,4,5,5,6,6,7,7,7-nonafluoroheptan-1-ol

• ChemBase ID: 10292
• Molecular Formular: C7H7F9O
• Molecular Mass: 278.1155088
• Monoisotopic Mass: 278.03531882
• SMILES: C(C(C(C(CCCO)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: OCCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H7F9O/c8-4(9,2-1-3-17)5(10,11)6(12,13)7(14,15)16/h17H,1-3H2
• InChIKey: OVBNEUIFHDEQHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,7-nonafluoroheptan-1-ol
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,7-nonafluoroheptan-1-ol
• Synonyms: 3-(Perfluorobutyl)propanol; 4,4,5,5,6,6,7,7,7-Nonafluoroheptan-1-ol; 4,4,5,5,6,6,7,7,7-Nonafluoro-1-heptanol; 3-(Perfluorobutyl)propanol; 3-全氟丁基丙醇; 4,4,5,5,6,6,7,7,7-九氟-1-庚醇

Database IDs

• CAS Number: 83310-97-8
• MDL Number: MFCD02183552
• PubChem SID: 24877915; 160973599
• PubChem CID: 2779091

CALCULATED PROPERTIES

• Acid pKa: 15.963852
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8870683
• LogD (pH = 7.4): 2.8870683
• Log P: 2.8870683
• Molar Refractivity: 37.3358 cm^3
• Polarizability: 13.969343 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 163-164 °C(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 1.528 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.327(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CF3(CF2)3(CH2)3OH

DETAILS

Sigma Aldrich - 532797

Packaging
25 g in glass bottle