1-(pentafluorophenyl)propan-1-ol

• ChemBase ID: 144633
• Molecular Formular: C9H7F5O
• Molecular Mass: 226.143296
• Monoisotopic Mass: 226.04170594
• SMILES: CCC(c1c(c(c(c(c1F)F)F)F)F)O
• Canonical SMILES: CCC(c1c(F)c(F)c(c(c1F)F)F)O
• InChI: InChI=1S/C9H7F5O/c1-2-3(15)4-5(10)7(12)9(14)8(13)6(4)11/h3,15H,2H2,1H3
• InChIKey: QRHBGWMLUAGPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentafluorophenyl)propan-1-ol
• IUPAC Traditional name: 1-(pentafluorophenyl)propan-1-ol
• Synonyms: 1-(2,3,4,5,6-Pentafluorophenyl)-1-propanol; 1-(2,3,4,5,6-五氟苯基)-1-丙醇

Database IDs

• CAS Number: 25622-74-6
• MDL Number: MFCD03427133
• PubChem SID: 162238845; 24879319
• PubChem CID: 4349607

CALCULATED PROPERTIES

• Acid pKa: 13.490423
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.858503
• LogD (pH = 7.4): 2.8585029
• Log P: 2.858503
• Molar Refractivity: 42.8987 cm^3
• Polarizability: 15.53084 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 199 °C(lit.)
• Density: 1.430 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4430(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6F5CHOHCH2CH3

DETAILS

Sigma Aldrich - 553336

Packaging
5 g in glass bottle