4-(Cyanomethyl)benzeneboronic acid

Base Information

• Chemical Name: 4-(Cyanomethyl)benzeneboronic acid
• CAS No.: 91983-26-5
• Molecular Formula: C8H8 B N O2
• Molecular Weight: 160.968
• Hs Code.: 2931900090
• European Community (EC) Number: 678-983-6
• DSSTox Substance ID: DTXSID80378390
• Nikkaji Number: J1.863.897E
• Wikidata: Q72458489
• Mol file: 91983-26-5.mol

Synonyms:91983-26-5;4-(Cyanomethyl)benzeneboronic acid;[4-(cyanomethyl)phenyl]boronic Acid;4-Cyanomethylphenylboronic acid;(4-(Cyanomethyl)phenyl)boronic acid;4-(Cyanomethyl)phenylboronic acid;(4-Cyanomethylphenyl)boronic acid;Boronic acid, [4-(cyanomethyl)phenyl]-;MFCD01632200;4-Boronophenylacetonitrile;4-(Cyanomethyl)benzeneboronicacid;SCHEMBL363788;4-cyanomethylphenyl boronic acid;AMY1107;DTXSID80378390;YKVMTTIYBSVPEQ-UHFFFAOYSA-N;4-(cyanomethyl)phenyl boronic acid;BBL100317;STL553941;[4-(cyanomethyl)phenyl]-boronic acid;AKOS006229617;CS-W016144;PB17220;PS-9498;BP-21200;SY050212;4-(CYANOMETHYL)BENZENE BORONIC ACID;BB 0259707;C3231;FT-0642214;4-(Cyanomethyl)benzeneboronic acid, AldrichCPR;EN300-221848;J-515230;4-(Cyanomethyl)phenylboronic Acid (contains varying amounts of Anhydride)

Chemical Property of 4-(Cyanomethyl)benzeneboronic acid

Chemical Property:

• Vapor Pressure: 2.6E-06mmHg at 25°C
• Melting Point: 138-142°C
• Boiling Point: 375.7°Cat760mmHg
• PKA: 8.49±0.10(Predicted)
• Flash Point: 181°C
• PSA: 64.25000
• Density: 1.2g/cm³
• LogP: -0.56752
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Solubility.: soluble in Methanol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 161.0648087
• Heavy Atom Count: 12
• Complexity: 179

Purity/Quality:

99% ^*data from raw suppliers

4-Cyanomethylphenylboronicacid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B(C1=CC=C(C=C1)CC#N)(O)O
• Uses: 4-Cyanomethylphenylboronic acid

Technology Process of 4-(Cyanomethyl)benzeneboronic acid

There total 3 articles about 4-(Cyanomethyl)benzeneboronic acid 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%

2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile (138500-86-4) → 4-(cyanomethyl)phenylboronic acid (91983-26-5)

Guidance literature:

With sodium periodate; ammonium acetate; In water; acetone; at 20 ℃; for 2h;

Reference yield:

4-bromomethylphenylboronic acid (68162-47-0) + potassium cyanide (151-50-8) → 4-(cyanomethyl)phenylboronic acid (91983-26-5)

Guidance literature:

In ethanol; acetone; Heating;

DOI:10.1016/S0040-4020(01)99333-0

Reference yield:

→ 4-(cyanomethyl)phenylboronic acid (91983-26-5)

Guidance literature:

4-Brommethyl-phenylborsaeure, KCN in A. u. Acn.;

upstream raw materials:

4-bromomethylphenylboronic acid

potassium cyanide

2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile

Downstream raw materials:

4-hydroxycarbonylmethylphenylboronic acid

(4-(9-(tetrahydropyran-2-yl)-9H-purin-6-yl)phenyl)acetonitrile

{3'-chloro-4'-[2-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-biphenyl-4-yl}-acetonitrile

Refernces