(3S)-1,1,1,2,2-pentafluorododecan-3-ol

• ChemBase ID: 147213
• Molecular Formular: C12H21F5O
• Molecular Mass: 276.286556
• Monoisotopic Mass: 276.15125639
• SMILES: CCCCCCCCC[C@@H](C(C(F)(F)F)(F)F)O
• Canonical SMILES: CCCCCCCCC[C@@H](C(C(F)(F)F)(F)F)O
• InChI: InChI=1S/C12H21F5O/c1-2-3-4-5-6-7-8-9-10(18)11(13,14)12(15,16)17/h10,18H,2-9H2,1H3/t10-/m0/s1
• InChIKey: YFCKZQQCWZNEFP-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1,1,1,2,2-pentafluorododecan-3-ol
• IUPAC Traditional name: (3S)-1,1,1,2,2-pentafluorododecan-3-ol
• Synonyms: (S)-(-)-1,1,1,2,2-Pentafluorododecan-3-ol; (S)-(-)-1,1,1,2,2-五氟十二烷基-3-醇

Database IDs

• CAS Number: 307531-78-8
• MDL Number: MFCD06799357
• PubChem SID: 24877890; 162241404
• PubChem CID: 16216952

CALCULATED PROPERTIES

• Acid pKa: 12.311741
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.18824
• LogD (pH = 7.4): 5.188235
• Log P: 5.18824
• Molar Refractivity: 59.5292 cm^3
• Polarizability: 22.44509 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 220 °C(lit.)
• Flash Point: 107 °C; 224.6 °F
• Density: 1.1 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.391(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: CH3(CH2)8CH(OH)CF2CF3

DETAILS

Sigma Aldrich - 532517

Packaging
1 g in glass bottle