2-Chloro-5-(trifluoromethyl)phenol

Base Information

• Chemical Name: 2-Chloro-5-(trifluoromethyl)phenol
• CAS No.: 40889-91-6
• Molecular Formula: C7H4ClF3O
• Molecular Weight: 196.556
• Hs Code.: 29081990
• European Community (EC) Number: 627-598-1
• DSSTox Substance ID: DTXSID40193884
• Nikkaji Number: J60.200K
• Wikidata: Q72460309
• Mol file: 40889-91-6.mol

Synonyms:2-Chloro-5-(trifluoromethyl)phenol;40889-91-6;4-Chloro-3-hydroxybenzotrifluoride;Phenol, 2-chloro-5-(trifluoromethyl)-;2-Chloro-5-trifluoromethylphenol;2-Chloro-5-trifluoromethyl-phenol;m-Cresol, 6-chloro-.alpha.,.alpha.,.alpha.-trifluoro-,;SCHEMBL226137;DTXSID40193884;2-chloro-5-(trifluoromethyl) phenol;MFCD00019995;STK336727;2-chloranyl-5-(trifluoromethyl)phenol;2-Chloro-5-(trifluoromethyl)phenol #;AKOS000298516;AM61536;CS-W010582;PS-8266;2-Chloro-5-(trifluoromethyl)phenol, 96%;BB 0244817;C2947;FT-0618068;EN300-22400;D89526;A826283

Chemical Property of 2-Chloro-5-(trifluoromethyl)phenol

Chemical Property:

• Vapor Pressure: 32mmHg at 25°C
• Refractive Index: n20/D 1.473(lit.)
• Boiling Point: 171.3 °C at 760 mmHg
• PKA: 7.49±0.10(Predicted)
• Flash Point: 46.1 °C
• PSA: 20.23000
• Density: 1.474 g/cm³
• LogP: 3.06440
• Storage Temp.: 2-8°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 195.9902769
• Heavy Atom Count: 12
• Complexity: 159

Purity/Quality:

99% ^*data from raw suppliers

2-Chloro-5-(trifluoromethyl)phenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)O)Cl

Technology Process of 2-Chloro-5-(trifluoromethyl)phenol

There total 3 articles about 2-Chloro-5-(trifluoromethyl)phenol 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:

3-Trifluoromethylphenol (98-17-9) → 2-chloro-5-(trifluoromethyl)phenol (40889-91-6)

Guidance literature:

With diisobutylamine; sulfuryl dichloride; In toluene; at 25 ℃; for 2h;

DOI:10.1021/jm050373g

Reference yield:

3-amino-4-chlorobenzotrifluoride (121-50-6) → 2-chloro-5-(trifluoromethyl)phenol (40889-91-6)

Guidance literature:

With sulfuric acid; sodium nitrite; anschliessendes Erwaermen mit wss. H₂SO₄ unter Einleiten von Wasserdampf;

DOI:10.1021/ja01151a141

Reference yield:

→ 2-chloro-5-(trifluoromethyl)phenol (40889-91-6)

Guidance literature:

upstream raw materials:

3-amino-4-chlorobenzotrifluoride

3-Trifluoromethylphenol

Downstream raw materials:

2,6-dichloro-3-trifluoromethyl-phenol

(2-chloro-5-trifluoromethyl-phenyl)-(4-nitro-benzyl)-ether

2-chloro-4-trifluoromethyl-anisole

2-Chlor-5-trifluor-methyl-hydrochinon