(2S)-1,1,1-trifluoroheptan-2-ol

• ChemBase ID: 146848
• Molecular Formular: C7H13F3O
• Molecular Mass: 170.1727296
• Monoisotopic Mass: 170.0918497
• SMILES: CCCCC[C@@H](C(F)(F)F)O
• Canonical SMILES: CCCCC[C@@H](C(F)(F)F)O
• InChI: InChI=1S/C7H13F3O/c1-2-3-4-5-6(11)7(8,9)10/h6,11H,2-5H2,1H3/t6-/m0/s1
• InChIKey: YFVHSPAONQXAIB-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1,1,1-trifluoroheptan-2-ol
• IUPAC Traditional name: (2S)-1,1,1-trifluoroheptan-2-ol
• Synonyms: (S)-(-)-1,1,1-Trifluoroheptan-2-ol; (S)-(-)-1,1,1-三氟庚-2-醇

Database IDs

• CAS Number: 130025-35-3
• MDL Number: MFCD06799351
• PubChem SID: 162241040; 24877891
• PubChem CID: 7020596

CALCULATED PROPERTIES

• Acid pKa: 11.408001
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.709322
• LogD (pH = 7.4): 2.70928
• Log P: 2.7093227
• Molar Refractivity: 36.4572 cm^3
• Polarizability: 13.675821 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 151 °C(lit.)
• Density: 1.06 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.377(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)4CH(OH)CF3

DETAILS

Sigma Aldrich - 532525

Packaging
1 g in glass bottle