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

Base Information

• Chemical Name: 1,1,1,3,3,3-Hexafluoro-2-propan(ol-d)
• CAS No.: 38701-73-4
• Molecular Formula: C3HDF6O
• Molecular Weight: 169.04
• European Community (EC) Number: 686-147-7
• DSSTox Substance ID: DTXSID20583668
• Wikidata: Q82475269
• Mol file: 38701-73-4.mol

Synonyms:1,1,1,3,3,3-Hexafluoro-2-propan(ol-d);38701-73-4;2-deuteriooxy-1,1,1,3,3,3-hexafluoropropane;SCHEMBL1686130;DTXSID20583668;BYEAHWXPCBROCE-MMIHMFRQSA-N;AKOS015913077;2-Propanol-d, 1,1,1,3,3,3-hexafluoro-;1,1,1,3,3,3-Hexafluoropropan-2-(~2~H)ol;1,1,1,3,3,3-Hexafluoro-2-propanol-OD, 98 atom % D

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

Chemical Property:

• Vapor Pressure: 159mmHg at 25°C
• Melting Point: −4 °C(lit.)
• Refractive Index: n20/D 1.3(lit.)
• Boiling Point: 59 °C(lit.)
• PSA: 20.23000
• Density: 1.605 g/mL at 25 °C(lit.)
• LogP: 1.47190
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 169.00726040
• Heavy Atom Count: 10
• Complexity: 97.1

Purity/Quality:

98%,99%, ^*data from raw suppliers

1,1,1,3,3,3-Hexafluoro-2-propan(ol-d) 98 atom % D ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 20/21/22-34
• Safety Statements: 26-27-28-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(F)(F)F)(C(F)(F)F)O
• Isomeric SMILES: [2H]OC(C(F)(F)F)C(F)(F)F

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

There total 4 articles about 1,1,1,3,3,3-Hexafluoro-2-propan(ol-d) 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: 97.0%

sodium 1-trifluoromethyl-2,2,2-trifluoroethoxide (6919-74-0) → 1,1,1,3,3,3-hexafluoropropan-2-ol-d1 (38701-73-4)

Guidance literature:

With deuteroacetic acid;

DOI:10.1021/jacs.1c06474

Reference yield:

C11H9BF6O4 → 1,1,1,3,3,3-hexafluoropropan-2-ol-d1 (38701-73-4) + C8H7(2)H2BO4

Guidance literature:

With water-d2; In [⁽²⁾H₆]acetone;

DOI:10.1021/jacs.8b01618

Reference yield:

1,1,1,3',3',3'-hexafluoro-propanol (920-66-1) → 1,1,1,3,3,3-hexafluoropropan-2-ol-d1 (38701-73-4)

Guidance literature:

With water-d2;

DOI:10.1016/0022-2860(88)87016-9

upstream raw materials:

1,1,1,3',3',3'-hexafluoro-propanol

sodium 1-trifluoromethyl-2,2,2-trifluoroethoxide

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