3,5-Dihydroxybenzonitrile

Base Information

• Chemical Name: 3,5-Dihydroxybenzonitrile
• CAS No.: 19179-36-3
• Molecular Formula: C7H5NO2
• Molecular Weight: 135.122
• Hs Code.: 2926909090
• European Community (EC) Number: 242-859-6
• UNII: 4MA4PW9ML5
• DSSTox Substance ID: DTXSID00172711
• Nikkaji Number: J224.872G
• Wikidata: Q83042796
• Mol file: 19179-36-3.mol

Synonyms:3,5-Dihydroxybenzonitrile;19179-36-3;Benzonitrile, 3,5-dihydroxy-;3,5-dihydroxy-benzonitrile;EINECS 242-859-6;Benzonitrile,3,5-dihydroxy-;5-cyanoresorcinol;a-Resorcylonitrile;3,5-DIHYDROXY BENZONITRILE;4MA4PW9ML5;SCHEMBL214163;DTXSID00172711;AM814;MFCD00016453;3,5-Dihydroxybenzonitrile, AldrichCPR;AKOS004121467;GS-6005;SB34723;4,4-isopropylidenebis[(allyloxy)benzene];AC-16415;FT-0614623;H10611;A813520;J-012396;2-hydroxy-6-methyl-3-[(E)-3-phenylprop-2-enoyl]-1H-pyridin-4-one

Chemical Property of 3,5-Dihydroxybenzonitrile

Chemical Property:

• Appearance/Colour: white to light yellow crystal
• Vapor Pressure: 5.78E-05mmHg at 25°C
• Melting Point: 190-193 °C
• Refractive Index: 1.647
• Boiling Point: 336.4 °C at 760 mmHg
• Flash Point: 157.2 °C
• PSA: 64.25000
• Density: 1.42 g/cm³
• LogP: 0.96948
• Water Solubility.: Soluble in water.
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 135.032028402
• Heavy Atom Count: 10
• Complexity: 150

Purity/Quality:

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

3,5-Dihydroxybenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1O)O)C#N
• Uses: 3,5-Dihydroxybenzonitrile is used in the preparation of 3-hydroxy-5-methoxybenzonitrile using potassium carbonate as a reagent.

Technology Process of 3,5-Dihydroxybenzonitrile

There total 6 articles about 3,5-Dihydroxybenzonitrile 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: 96.0%

tert-butylisonitrile (119072-55-8,7188-38-7) + 5-iodoresorcinol (64339-43-1) → 3,5-dihydroxycyanobenzene (19179-36-3)

Guidance literature:

With copper (II) trifluoroacetate hydrate; palladium diacetate; In dimethyl sulfoxide; at 130 ℃; for 6h; Sealed tube; Inert atmosphere;

DOI:10.1016/j.tet.2015.04.059

Reference yield: 40.0%

→ 3,5-dihydroxycyanobenzene (19179-36-3)

Guidance literature:

Reference yield: 20.0%

3,5-Dihydroxybenzoic acid (99-10-5) → 3,5-dihydroxycyanobenzene (19179-36-3)

Guidance literature:

With aluminum oxide; aminosulfonic acid; urea; for 0.216667h; Irradiation;

DOI:10.1080/00397919608004778

upstream raw materials:

3,5-Dihydroxybenzoic acid

benzonitrile

1-bromo-3,5-dimethoxybenzene

3,5-dimethoxy-benzonitrile

Downstream raw materials:

3-but-3-enyloxy-5-hydroxy-benzonitrile

3-hydroxy-5-(4-methyl-pent-3-enyloxy)-benzonitrile

3-(benzyloxy)-5-hydroxybenzonitrile

C₅₉H₆₉NO₁₀

Refernces

• 1、 -. "NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS". . . Retrieved 2014/04/18.
• 2、 -. "Process for demethylating aromatic methyl ethers using 3-mercaptopropionic acid". Page/Page column 11. . Retrieved 2012/01/03.