Benzonitrile, 3,5-bis(1,1-dimethylethyl)-2-hydroxy-

Base Information

• Chemical Name: Benzonitrile, 3,5-bis(1,1-dimethylethyl)-2-hydroxy-
• CAS No.: 95091-86-4
• Molecular Formula: C15H21NO
• Molecular Weight: 231.338
• DSSTox Substance ID: DTXSID30455463
• Nikkaji Number: J1.583.901E
• Wikidata: Q82277495

Synonyms:Benzonitrile, 3,5-bis(1,1-dimethylethyl)-2-hydroxy-;95091-86-4;SCHEMBL3678055;DTXSID30455463;3,5-di-t-butyl-2-hydroxybenzonitrile;2-Hydroxy-3,5-di-tert-butylbenzonitrile

Chemical Property of Benzonitrile, 3,5-bis(1,1-dimethylethyl)-2-hydroxy-

Chemical Property:

• Melting Point: 135-136 °C
• Boiling Point: 312.9±30.0 °C(Predicted)
• PSA: 44.02000
• Density: 1.01±0.1 g/cm3(Predicted)
• LogP: 3.85888
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 231.162314293
• Heavy Atom Count: 17
• Complexity: 312

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C#N

Technology Process of Benzonitrile, 3,5-bis(1,1-dimethylethyl)-2-hydroxy-

There total 7 articles about Benzonitrile, 3,5-bis(1,1-dimethylethyl)-2-hydroxy- 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: 82.0%

3,5-di-tert-butyl-2-hydroxybenzaldehyde (37942-07-7) → 3,5-di-tert-butyl-2-hydroxybenzonitrile (95091-86-4)

Guidance literature:

With Nitroethane; sodium acetate; In acetic acid; for 6h; Heating;

DOI:10.1002/1099-0690(200108)2001:16<3067::AID-EJOC3067>3.0.CO;2-0

Reference yield: 78.0%

hexamethylenetetramine (100-97-0) + 2-bromo-4,6-di-tert-butylphenol (20834-61-1) → C15H23NO2 (1044260-52-7) + 3,5-ditertbutyl salicylic acid (19715-19-6) + 3,5-di-tert-butyl-2-hydroxybenzonitrile (95091-86-4) + 6,8-di-tert-butyl-3-(3,5-di-tert-butyl-2-hydroxybenzyl)-2H-3,4-dihydrobenz-1,3-oxazine (120695-69-4)

Guidance literature:

In ethylene glycol; at 140 ℃; for 1h;

DOI:10.1134/S1070428007100132

Reference yield: 70.0%

3,5-di-tert-butyl-2-hydroxybenzaldehyde oxime (72357-43-8) → 3,5-di-tert-butyl-2-hydroxybenzonitrile (95091-86-4)

Guidance literature:

With acetic acid;

DOI:10.1021/jo00362a018

upstream raw materials:

3,5-di-tert-butyl-2-hydroxybenzaldehyde oxime

3,5-di-tert-butyl-2-hydroxybenzaldehyde

hexamethylenetetramine

2-bromo-4,6-di-tert-butylphenol

Downstream raw materials:

(S)-2,4-di-tert-butyl-6-(4-tert-butyl-4,5-dihydro-2-oxazolyl)-phenol

2,4-di-tert-butyl-6-(1H-tetrazol-5-yl)phenol

2,4-Di-tert-butyl-6-(1-isopropyl-2-methyl-propenyl)-phenol

2,4-Di-tert-butyl-6-isopropenyl-phenol

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