1,1,1-Trichloro-2-propanol

Base Information

• Chemical Name: 1,1,1-Trichloro-2-propanol
• CAS No.: 76-00-6
• Molecular Formula: C3H5Cl3O
• Molecular Weight: 163.431
• Hs Code.: 2909498090
• European Community (EC) Number: 200-924-6
• NSC Number: 136556
• UNII: 63H9A1KXE5
• DSSTox Substance ID: DTXSID90870395
• Nikkaji Number: J4.167J
• Wikidata: Q27263616
• Mol file: 76-00-6.mol

Synonyms:1,1,1-Trichloro-2-propanol;1,1,1-Trichloropropan-2-ol;Isopral;76-00-6;Trichloro-2-propanol;Trichloroisopropanol;2-Propanol, 1,1,1-trichloro-;2,2,2-Trichloro-1-methylethanol;1,1,1-Trichloroisopropyl alcohol;EINECS 200-924-6;NSC 136556;BRN 1734805;UNII-63H9A1KXE5;63H9A1KXE5;NSC-136556;C3H5Cl3O;WLN: QY1&XGGG;1,1-Trichloro-2-propanol;1,1,1-trichloro2-propanol;2-Propanol,1,1-trichloro-;1,1,1-trichlorpropan-2-ol;SCHEMBL306919;3,3,3-trichloro-2-propanol;1,1-Trichloroisopropyl alcohol;C3-H5-Cl3-O;2,2-Trichloro-1-methylethanol;HCMBPASAOZIEDZ-UHFFFAOYSA-;DTXSID90870395;MFCD00152915;NSC136556;1,1,1-Trichloro-2-propanol, 99%;1,1,1-TRICHLORO-2-PROPANOL [MI];LS-122686;EN300-128265;Q27263616

Chemical Property of 1,1,1-Trichloro-2-propanol

Chemical Property:

• Vapor Pressure: 0.655mmHg at 25°C
• Melting Point: 50.5°C
• Refractive Index: 1.4890 (estimate)
• Boiling Point: 164.7°Cat760mmHg
• Flash Point: 82.2°C
• PSA: 20.23000
• Density: 1.483g/cm³
• LogP: 1.73740
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 161.940598
• Heavy Atom Count: 7
• Complexity: 57.7

Purity/Quality:

99% ^*data from raw suppliers

1,1,1-trichloropropan-2-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(Cl)(Cl)Cl)O

Technology Process of 1,1,1-Trichloro-2-propanol

There total 19 articles about 1,1,1-Trichloro-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: 75.0%

chloroform (67-66-3,8013-54-5) + ethylidene diacetate (542-10-9) → 1,1,1-trichloropropan-2-ol (76-00-6)

Guidance literature:

With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride; at 40 - 45 ℃; for 6h;

DOI:10.1016/S0040-4039(00)87684-4

Reference yield: 70.0%

methylmagnesium bromide (75-16-1) + chloral (75-87-6) → 1,1,1-trichloropropan-2-ol (76-00-6)

Guidance literature:

In diethyl ether; at -5 ℃; for 0.5h;

Reference yield: 54.0%

chloroform (67-66-3,8013-54-5) + acetaldehyde (75-07-0,9002-91-9) → 1,1,1-trichloropropan-2-ol (76-00-6)

Guidance literature:

With potassium tert-butylate; ammonia; at -75 - -65 ℃; for 0.5h;

upstream raw materials:

ethanol

1,1,1-trichloroacetone

aluminum ethoxide

methyl magnesium iodide

Downstream raw materials:

1,1-diphenylacetone

1,1-dichloropropene

LACTIC ACID

acetaldehyde

Refernces

• 1、 Bal'on, Ya. G.,Shul'man, M. D.,Vakulenko, L. I.. "PRODUCTION OF 1,1,1-TRIHALOGENO-2-ALKANOLS AND SOME OF THEIR PROPERTIES". . p. 1231 - 1237. Retrieved 2007/10/02.
• 2、 Benner, Jill P.,Gill, G. Bryon,Parrott, Stephen J.,Wallace, Brian. "Lewis Acid Catalysis of Ene Addition of Chloral and Bromal to Olefins; Product Studies". . p. 291 - 313. Retrieved 2007/10/02.