Clofoctol

Base Information

• Chemical Name: Clofoctol
• CAS No.: 37693-01-9
• Molecular Formula: C21H26 Cl2 O
• Molecular Weight: 365.343
• European Community (EC) Number: 253-632-6
• NSC Number: 758389
• UNII: 704083NI0R
• DSSTox Substance ID: DTXSID5045889
• Nikkaji Number: J19.423I
• Wikipedia: Clofoctol
• Wikidata: Q3680895
• NCI Thesaurus Code: C78048
• Metabolomics Workbench ID: 154067
• ChEMBL ID: CHEMBL1476605
• Mol file: 37693-01-9.mol

Synonyms:alpha-(2,4-dichlorophenyl)-4-(1,1,3,3-tetramethylbutyl)-o-cresol;clofoctol;octofene;phenol, 2-((2,4-dichlorophenyl)methyl)-4-(1,1,3,3-tetramethylbutyl)-

Chemical Property of Clofoctol

Chemical Property:

• Vapor Pressure: 1.25E-08mmHg at 25°C
• Melting Point: 78°
• Boiling Point: 447.7 °C at 760 mmHg
• PKA: 10.09±0.45(Predicted)
• Flash Point: 160.4 °C
• PSA: 20.23000
• Density: 1.127 g/cm3
• LogP: 7.00360
• Storage Temp.: 2-8°C
• XLogP3: 8.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 364.1360708
• Heavy Atom Count: 24
• Complexity: 401

Purity/Quality:

97% ^*data from raw suppliers

Clofoctol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)CC2=C(C=C(C=C2)Cl)Cl
• Recent EU Clinical Trials: Adaptive, Ambulatory, Randomised, Placebo-Controlled, Double-Blind, Phase 2/3 Study to Evaluate the Safety, Tolerability, and Efficacy of TEE001DP in Patients at the Early Stage of Symptomatic COVID-19
• Uses: antibacterial Clofoctol is a bacteriostatic antibiotic used against gram-positive bacteria.
• Therapeutic Function: Antiinfective, Bacteriostatic

Technology Process of Clofoctol

There total 1 articles about Clofoctol 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:

→ Clofoctol (37693-01-9)

Guidance literature:

/BRN= 449253/, /BRN= 387220/ ;

Reference yield: 89.0%

trifluoromethylsulfonic anhydride (358-23-6) + Clofoctol (37693-01-9) → 2-(2,4-dichlorobenzyl)-4-(2,4,4-trimethylpentan-2-yl)phenyl trifluoromethanesulfonate

Guidance literature:

With pyridine; In dichloromethane; at 0 - 20 ℃; for 12h; Inert atmosphere;

DOI:10.1021/jacs.9b03280 DOI:10.1021/jacs.9b03280

Reference yield: 62.0%

Clofoctol (37693-01-9) + 2,3:4,6-di-O-isopropylidene-α-D-mannopyranosyl diphenylphosphate → C33H44Cl2O6

Guidance literature:

With C₅₃H₅₇F₁₁N₆O₄S₂; In di-isopropyl ether; at 50 ℃; for 48h; stereoselective reaction; Molecular sieve; Sealed tube;

DOI:10.1021/jacs.0c04255

Downstream raw materials:

C₂₄H₂₈Cl₂O

C₂₇H₃₄Cl₂O

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