1,2,2,2-Tetradeuterio-1-phenylethanol

Base Information

• Chemical Name: 1,2,2,2-Tetradeuterio-1-phenylethanol
• CAS No.: 90162-44-0
• Molecular Formula: C8H6 D4 O
• Molecular Weight: 126.135
• European Community (EC) Number: 685-835-4
• DSSTox Substance ID: DTXSID20575821
• Nikkaji Number: J1.041.376A
• Mol file: 90162-44-0.mol

Synonyms:90162-44-0;1,2,2,2-tetradeuterio-1-phenylethanol;(+/-)-1-Phenylethan-1,2,2,2-d4-ol;1-Phenylethan-1,2,2,2-d4-ol;SCHEMBL1331233;DTXSID20575821;1-Phenyl(~2~H_4_)ethan-1-ol;Benzenemethan-d-ol, a-(methyl-d3)-;D98356;1-Phenylethan-1,2,2,2-d4-ol, 98 atom % D

Chemical Property of 1,2,2,2-Tetradeuterio-1-phenylethanol

Chemical Property:

• Melting Point: 19-20oC
• Boiling Point: 204 °C/745 mmHg
• Flash Point: 186 °F(lit.)
• PSA: 20.23000
• Density: 1.045 g/mL at 25 ºC
• LogP: 1.73990
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 126.098271922
• Heavy Atom Count: 9
• Complexity: 74.6

Purity/Quality:

98% ^*data from raw suppliers

(+-)-1-Phenylethan-1,2,2,2-d4-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-38-41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC=CC=C1)O
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])(C1=CC=CC=C1)O
• Uses: (±)-1-Phenylethan-1,2,2,2-d4-ol (CAS# 90162-44-0) is a useful isotopically labeled research compound.

Technology Process of 1,2,2,2-Tetradeuterio-1-phenylethanol

There total 7 articles about 1,2,2,2-Tetradeuterio-1-phenylethanol 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:

[D4]-(S)-5 + (S)-1-phenylethanol (1445-91-6) → 1-Phenylethanol (98-85-1,13323-81-4) + [D4]-rac-5 (90162-44-0)

Guidance literature:

With potassium tert-butylate; η⁵-Ph₅CpRu(CO)₂Cl; In tetrahydrofuran; toluene; at 20 ℃; for 0.166667h;

DOI:10.1002/chem.200700373

Reference yield:

acetophenone (98-86-2) → [D4]-rac-5 (90162-44-0)

Guidance literature:

With Isopropanol-d1; Ni⁽⁰⁾ nanoparticles; In tetrahydrofuran; at 76 ℃;

DOI:10.1016/j.tet.2007.11.093

Reference yield:

1-Phenylethanol (98-85-1,13323-81-4) → [D4]-rac-5 (90162-44-0)

Guidance literature:

With c,t-RuCl₂(2-NH₂CH₂Py)(PPh₃)₂; water-d2; potassium hydroxide; at 80 ℃; for 3.5h; Schlenk technique; Inert atmosphere;

DOI:10.1021/acs.organomet.5b00134

upstream raw materials:

para-chloroacetophenone

para-bromoacetophenone

1-(3-Bromophenyl)ethanone

(S)-1-phenylethanol

Downstream raw materials:

Acetophenone-methyl-d3

1-(6-{3-methoxy-4-[1-methyl-5-(1,2,2,2-tetradeutro-1-phenylethoxycarbonylamino)-1H-pyrazol-4-yl]-phenyl}-pyridin-3-yl)-cyclopropanecarboxylic acid hydrochloride

1-(6-{3-methoxy-4-[1-methyl-5-(1,2,2,2-tetradeutro-1-phenylethoxycarbonylamino)-1H-pyrazol-4-yl]-phenyl}-pyridin-3-yl)-cyclopropanecarboxylic acid

(4-bromo-2-methyl-2H-pyrazol-3-yl)-carbamic acid 1,2,2,2-tetradeutero-1-phenyl-ethyl ester