(1S)-1-(pentafluorophenyl)ethan-1-ol

• ChemBase ID: 158337
• Molecular Formular: C8H5F5O
• Molecular Mass: 212.116716
• Monoisotopic Mass: 212.02605588
• SMILES: C[C@@H](c1c(c(c(c(c1F)F)F)F)F)O
• Canonical SMILES: Fc1c(F)c([C@@H](O)C)c(c(c1F)F)F
• InChI: InChI=1S/C8H5F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h2,14H,1H3/t2-/m0/s1
• InChIKey: WYUNHWKTLDBPLE-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(pentafluorophenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(pentafluorophenyl)ethanol
• Synonyms: (S)-(-)-1-(Pentafluorophenyl)ethanol; (S)-(-)-α-Methyl-2,3,4,5,6-pentafluorobenzyl alcohol; (S)-(-)-1-(五氟苯基)乙醇; (S)-(-)-α-甲基-2,3,4,5,6-五氟苯甲醇

Database IDs

• CAS Number: 104371-20-2
• MDL Number: MFCD00077840
• Beilstein Number: 4314037
• PubChem SID: 24887046; 162252473
• PubChem CID: 6993305

CALCULATED PROPERTIES

• Acid pKa: 13.725352
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3359807
• LogD (pH = 7.4): 2.3359807
• Log P: 2.3359807
• Molar Refractivity: 38.3747 cm^3
• Polarizability: 13.790601 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-43 °C; 41-42 °C(lit.)
• Flash Point: 188.6 °F; 87 °C
• Optical Rotation: [α]20/D -7.0±0.5°, c = 1% in pentane

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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0%; ≥99.0% (sum of enantiomers, GC)
• Grade: for chiral derivatization
• Optical Purity: enantiomeric ratio: ≥99.5:0.5 (GC)
• Linear Formula: CH3CH(C6F5)OH