2-(Pentafluorophenyl)-2-propanol

Base Information

• Chemical Name: 2-(Pentafluorophenyl)-2-propanol
• CAS No.: 715-31-1
• Molecular Formula: C9H7F5O
• Molecular Weight: 226.146
• Hs Code.: 2906299090
• NSC Number: 97018
• DSSTox Substance ID: DTXSID00294548
• Nikkaji Number: J2.364.771K
• Wikidata: Q82033910
• Mol file: 715-31-1.mol

Synonyms:715-31-1;2-(Pentafluorophenyl)-2-propanol;2-(pentafluorophenyl)propan-2-ol;2-(Perfluorophenyl)propan-2-ol;2-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;C9H7F5O;NSC97018;Benzenemethanol,2,3,4,5,6-pentafluoro-a,a-dimethyl-;DTXSID00294548;MFCD00039613;NSC-97018;AKOS015853261;CS-0272899;FT-0608890;EN300-1836590

Chemical Property of 2-(Pentafluorophenyl)-2-propanol

Chemical Property:

• Melting Point: 78-80 °C
• Refractive Index: 1.4465
• Boiling Point: 207.5 °C at 760 mmHg
• PKA: 13.21±0.29(Predicted)
• Flash Point: 79.3 °C
• PSA: 20.23000
• Density: 1.429 g/cm³
• LogP: 2.60950
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 226.04170565
• Heavy Atom Count: 15
• Complexity: 219

Purity/Quality:

99% ^*data from raw suppliers

2-(Pentafluorophenyl)propan-2-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C1=C(C(=C(C(=C1F)F)F)F)F)O

Technology Process of 2-(Pentafluorophenyl)-2-propanol

There total 2 articles about 2-(Pentafluorophenyl)-2-propanol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 26.0%

Hexafluorobenzene (392-56-3) + isopropyl alcohol (67-63-0,8013-70-5) → tetraphenylethane-1,2-diol (464-72-2) + 2-(2,3,4,5,6-Pentafluorophenyl)propan-2-ol (715-31-1)

Guidance literature:

With benzophenone; for 24h; Ambient temperature; Irradiation; also with cyclohexane, other alcohols, various aromatic compounds;

DOI:10.1016/S0040-4020(01)80966-2

Reference yield:

→ 2-(2,3,4,5,6-Pentafluorophenyl)propan-2-ol (715-31-1)

Guidance literature:

Pentafluorphenylmagnesiumchlorid, Isopropionaldehyd;

Reference yield:

2-(2,3,4,5,6-Pentafluorophenyl)propan-2-ol (715-31-1) → 2',3',4',5',6'-pentafluoroacetophenone (652-29-9)

Guidance literature:

Multi-step reaction with 2 steps

1: HNO₃

2: aq. NaOH

With sodium hydroxide; nitric acid;

upstream raw materials:

Hexafluorobenzene

isopropyl alcohol

Downstream raw materials:

2-(pentafluorophenyl)-2-propyl p-nitrobenzoate

1-methyl-2',3',4',5',6'-pentafluorostyrene

2,3,5,6-tetrafluoroanisole

2',3',4',5',6'-pentafluoroacetophenone

Refernces