Benzenepropanol, 2-(hydroxymethyl)-(9CI)

Base Information

• Chemical Name: Benzenepropanol, 2-(hydroxymethyl)-(9CI)
• CAS No.: 136863-23-5
• Molecular Formula: C10H14O2
• Molecular Weight: 166.22
• DSSTox Substance ID: DTXSID90439542
• Nikkaji Number: J2.061.697K
• Wikidata: Q82255513
• Mol file: 136863-23-5.mol

Synonyms:136863-23-5;Benzenepropanol, 2-(hydroxymethyl)- (9CI);3-[2-(hydroxymethyl)phenyl]propan-1-ol;3-(2-(hydroxymethyl)phenyl)propan-1-ol;Benzenepropanol, 2-(hydroxymethyl)-(9CI);SCHEMBL27292;DTXSID90439542;VCSQSPVHFDOWER-UHFFFAOYSA-N;AKOS006313179;3-(2-Hydroxymethyl-phenyl)-propan-1-ol;3-[2-(Hydroxymethyl)phenyl]-1-propanol

Chemical Property of Benzenepropanol, 2-(hydroxymethyl)-(9CI)

Chemical Property:

• PSA: 40.46000
• LogP: 1.10380
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 166.099379685
• Heavy Atom Count: 12
• Complexity: 114

Purity/Quality:

2-(HYDROXYMETHYL)BENZENEPROPANOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)CCCO)CO

Technology Process of Benzenepropanol, 2-(hydroxymethyl)-(9CI)

There total 14 articles about Benzenepropanol, 2-(hydroxymethyl)-(9CI) 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: 100.0%

1,2-Dihydronaphthalene (447-53-0) → 3-[2-(hydroxymethyl)phenyl]propan-1-ol (136863-23-5)

Guidance literature:

1,2-Dihydronaphthalene; With ozone; In methanol; dichloromethane; at -78 ℃;

With sodium tetrahydroborate; In methanol; dichloromethane; at 20 ℃; for 1h;

DOI:10.1021/jm0606600

Reference yield: 95.0%

methyl 3-[2-(methoxycarbonyl)phenyl]propionate (25040-17-9) → 3-[2-(hydroxymethyl)phenyl]propan-1-ol (136863-23-5)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20 ℃; for 3h; Inert atmosphere;

DOI:10.1080/00397911.2014.928327

Reference yield: 79.0%

Essigsaeure-<3-(2-acetoxymethylphenyl)propyl>ester (92864-91-0) → 3-[2-(hydroxymethyl)phenyl]propan-1-ol (136863-23-5)

Guidance literature:

With potassium hydroxide; In ethanol; for 0.333333h; Heating;

upstream raw materials:

2-(2-carboxyethyl)benzoic acid

2-(3-oxopropyl)benzaldehyde

Essigsaeure-<3-(2-acetoxymethylphenyl)propyl>ester

11,12,13-Trioxa-tricyclo[8.2.1.0^2,7]trideca-2⁽⁷⁾,3,5-triene

Downstream raw materials:

3-(2-Chloromethylphenyl)-propyl chloride

4,5-dihydrobenzo[c]oxepin-1-(3H)-one

2-(3-Hydroxypropyl)benzaldehyde

1,3,4,5-tetrahydrobenzo[c]oxepin-1-ol

Refernces

• 1、 Fanelli, Rossana,Berta, Dénes,F?ldes, Tamás,Rosta, Edina,Atkinson, Robert Andrew,Hofmann, Hans-J?rg,Shankland, Kenneth,Cobb, Alexander J. A.. "Organocatalytic Access to a cis-Cyclopentyl-γ-amino Acid: An Intriguing Model of Selectivity and Formation of a Stable 10/12-Helix from the Corresponding γ/α-Peptide". . p. 1382 - 1393. Retrieved 2020.
• 2、 Trost, Barry M.,Kalnmals, Christopher A.. "Sulfones as Synthetic Linchpins: Transition-Metal-Free sp3–sp2 and sp2–sp2 Cross-Couplings Between Geminal Bis(sulfones) and Organolithium Compounds". supporting information. p. 9066 - 9074. Retrieved 2018/06/29.