1-Phenylethan-1-d1-ol

Base Information

• Chemical Name: 1-Phenylethan-1-d1-ol
• CAS No.: 3101-96-0
• Molecular Formula: C8H9 D O
• Molecular Weight: 123.159
• European Community (EC) Number: 694-076-8
• DSSTox Substance ID: DTXSID90575818
• Nikkaji Number: J1.219.904J
• Mol file: 3101-96-0.mol

Synonyms:1-Phenylethan-1-d1-ol;3101-96-0;1-Deuterio-1-phenylethanol;monodeuteriophenylethanol;sec-Phenethyl-alpha-d1 alcohol;SCHEMBL1330048;DTXSID90575818;1-Phenyl(1-~2~H)ethan-1-ol;1-Phenylethan-1-d1-ol, 98 atom % D;D98825;J-018223

Chemical Property of 1-Phenylethan-1-d1-ol

Chemical Property:

• Melting Point: 19-20 °C(lit.)
• Boiling Point: 204 °C745 mm Hg(lit.)
• Flash Point: 86 °C
• PSA: 20.23000
• Density: 1.020 g/mL at 25 °C
• LogP: 1.73990
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 123.079441684
• Heavy Atom Count: 9
• Complexity: 74.6

Purity/Quality:

98 atom % D ^*data from raw suppliers

(+-)-1-Phenylethan-1-d1-ol ^*data from reagent suppliers

Safty Information:

• 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(C)(C1=CC=CC=C1)O
• Uses: (±)-1-Phenylethan-1-d1-ol (CAS# 3101-96-0) is a useful isotopically labeled research compound.

Technology Process of 1-Phenylethan-1-d1-ol

There total 28 articles about 1-Phenylethan-1-d1-ol 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: 98.0%

acetophenone (98-86-2) → 1-deuterio-1-phenylethanol (3101-96-0)

Guidance literature:

With sodium borodeuteride; In ethanol; at 0 ℃; for 4h;

DOI:10.1021/jacs.7b05413

Reference yield:

1-deuterioethylbenzene (1861-02-5) → 1-deuterio-1-phenylethanol (3101-96-0) + 1-Phenylethanol (98-85-1,13323-81-4)

Guidance literature:

With Mortierella isabellina NRRL 1757;

DOI:10.1016/S0040-4039(00)99013-0

Reference yield:

(R)-(-)-1-deuterioethylbenzene (71698-86-7) → 1-deuterio-1-phenylethanol (3101-96-0) + 1-Phenylethanol (98-85-1,13323-81-4)

Guidance literature:

With Mortierella isabellina NRRL 1757;

DOI:10.1016/S0040-4039(00)99013-0

upstream raw materials:

styrene

ethylbenzene-1,1-d2

1-deuterioethylbenzene

(R)-(-)-1-deuterioethylbenzene

Downstream raw materials:

1-²H-1-phenylethyl hydrogen phthalate

1-deuterio-1-cyclohexanol

acetophenone

(S)-α-Deuterio-α-phenylethanol