1,1,1,3,3,3-Hexafluoro-2-(3-nitrophenyl)propan-2-ol

Base Information

• Chemical Name: 1,1,1,3,3,3-Hexafluoro-2-(3-nitrophenyl)propan-2-ol
• CAS No.: 2402-65-5
• Molecular Formula: C9H5 F6 N O3
• Molecular Weight: 289.134
• NSC Number: 130667
• DSSTox Substance ID: DTXSID50299442
• Wikidata: Q82041861
• Mol file: 2402-65-5.mol

Synonyms:1,1,1,3,3,3-hexafluoro-2-(3-nitrophenyl)propan-2-ol;2402-65-5;Benzenemethanol,3-nitro-a,a-bis(trifluoromethyl)-;SCHEMBL2031338;DTXSID50299442;CAA40265;MFCD22123441;NSC130667;1-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-3-nitrobenzene;NSC-130667;SY315541;CS-0450039;1,1,1,3,3,3-Hexafluoro-2-(3-nitrophenyl)-2-propanol;Benzenemethanol, 3-nitro-.alpha.,.alpha.-bis(trifluoromethyl)-

Chemical Property of 1,1,1,3,3,3-Hexafluoro-2-(3-nitrophenyl)propan-2-ol

Chemical Property:

• Vapor Pressure: 0.000957mmHg at 25°C
• Boiling Point: 290.4°C at 760 mmHg
• Flash Point: 129.4°C
• Density: 1.59g/cm³
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 1
• Exact Mass: 289.01736199
• Heavy Atom Count: 19
• Complexity: 333

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(C(F)(F)F)(C(F)(F)F)O

Technology Process of 1,1,1,3,3,3-Hexafluoro-2-(3-nitrophenyl)propan-2-ol

There total 3 articles about 1,1,1,3,3,3-Hexafluoro-2-(3-nitrophenyl)propan-2-ol 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: 90.0%

1,1,1,3,3,3-hexafluoro-2-phenylisopropyl alcohol (718-64-9) → 1-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-3-nitrobenzene (2402-65-5)

Guidance literature:

With sulfuric acid; nitric acid; at 0 - 20 ℃; for 2.3h;

DOI:10.1016/j.bmcl.2005.12.015

Reference yield:

benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 1-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-3-nitrobenzene (2402-65-5)

Guidance literature:

Multi-step reaction with 2 steps

1: AlCl₃

2: HNO₃, H₂SO₄

With aluminium trichloride; sulfuric acid; nitric acid;

DOI:10.1021/ja01089a020

Reference yield:

→ 1-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-3-nitrobenzene (2402-65-5)

Guidance literature:

entspr. 3-unsubst. Verb., HNO3/H2SO4;

upstream raw materials:

1,1,1,3,3,3-hexafluoro-2-phenylisopropyl alcohol

benzene

Downstream raw materials:

m-N.N-Dimethylamino-α.α-bis-(trifluormethyl)-benzylalkohol

3-Fluor-<α,α-bis-(trifluormethyl)>-benzylalkohol

N-[3-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-phenyl]-benzenesulfonamide

2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol