2-Biphenylyl isocyanate

Base Information

• Chemical Name: 2-Biphenylyl isocyanate
• CAS No.: 17337-13-2
• Molecular Formula: C13H9NO
• Molecular Weight: 195.221
• Hs Code.: 29291090
• European Community (EC) Number: 605-677-1
• NSC Number: 8076
• DSSTox Substance ID: DTXSID30278533
• Nikkaji Number: J1.391.684E
• Mol file: 17337-13-2.mol

Synonyms:17337-13-2;2-Biphenylyl isocyanate;1-isocyanato-2-phenylbenzene;2-Biphenyl Isocyanate;2-Biphenylylisocyanate;2-Isocyanato-biphenyl;2-isocyanatobiphenyl;2-Biphenylisocyanate;1,1'-BIPHENYL, 2-ISOCYANATO-;1-Isocyanato-2-phenyl-benzene;Isocyanic Acid 2-Biphenyl Ester;1,1'-Biphenyl, isocyanato-;MFCD00037087;1-Isocyanato-2-phenyl-Menzene;NSC8076;2-phenylphenylisocyanate;biphenyl-2-yl isocyanate;2-phenyl phenyl isocyanate;SCHEMBL185120;2-Biphenylyl isocyanate, 98%;IHHUGFJSEJSCGE-UHFFFAOYSA-;DTXSID30278533;[1,1'-Biphenyl]-2-yl-isocyanate;AMY31981;NSC 8076;NSC-8076;BBL101935;GEO-00325;STL555732;L-2-AMINO-4-SULFOBUTYRICACID;AKOS009158537;MS-20331;FT-0627399;I0503;EN300-146798;W-200165

Chemical Property of 2-Biphenylyl isocyanate

Chemical Property:

• Appearance/Colour: clear colourless liquid
• Vapor Pressure: 0.000318mmHg at 25°C
• Melting Point: 56 °C
• Refractive Index: n20/D 1.606(lit.)
• Boiling Point: 320.4 °C at 760 mmHg
• Flash Point: 118.5 °C
• PSA: 29.43000
• Density: 1.04 g/cm³
• LogP: 3.32090
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 195.068413911
• Heavy Atom Count: 15
• Complexity: 239

Purity/Quality:

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

2-Biphenyl Isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-27-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=CC=CC=C2N=C=O

Technology Process of 2-Biphenylyl isocyanate

There total 7 articles about 2-Biphenylyl isocyanate 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: 51.0%

bis(trichloromethyl) carbonate (32315-10-9) + 2-phenylaniline (90-41-5) → [1,1'-biphenyl]-2-yl-isocyanate (17337-13-2)

Guidance literature:

In 1,2-dichloro-ethane; for 2h; Ambient temperature;

Reference yield:

biphenyl-2-yl trifluoromethanesulfonate (17763-65-4) + sodium isocyanate (917-61-3) → [1,1'-biphenyl]-2-yl-isocyanate (17337-13-2)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; t-BuBrettPhos; Tris(3,6-dioxaheptyl)amine; In toluene; at 110 ℃; for 16h; Inert atmosphere;

DOI:10.1021/ol400369n

Reference yield:

2-phenylaniline (90-41-5) + di(4-isocyanatophenyl)methane (101-68-8,25686-28-6,97568-33-7) → [1,1'-biphenyl]-2-yl-isocyanate (17337-13-2)

Guidance literature:

at 140 - 160 ℃; for 0.833333h; Large scale;

upstream raw materials:

phosgene

2-phenylaniline

bis(trichloromethyl) carbonate

2-Biphenylcarboxylic acid

Downstream raw materials:

N-(4-amino-2-methyl-[6]quinolyl)-N'-biphenyl-2-yl-urea

1-benzyl-4-piperidylbiphenyl-2-ylcarbamate

(R)-quinuclidin-3-yl biphenyl-2-ylcarbamate

(9H-fluoren-9-yl)methyl [1,1'-biphenyl]-2-ylcarbamate

Refernces

• 1、 -. "COMPOUNDS, COMPOSITIONS, AND METHODS FOR SELECTIVELY INHIBITING β-GLUCURONIDASES AND ALLEVIATING SIDE EFFECTS ASSOCIATED WITH DRUG TREATMENT INDUCED DIARRHEA". Page/Page column 108. . Retrieved 2019/04/09.
• 2、 Vinogradova, Ekaterina V.,Park, Nathaniel H.,Fors, Brett P.,Buchwald, Stephen L.. "Palladium-catalyzed synthesis of N-aryl carbamates". supporting information. p. 1394 - 1397. Retrieved 2013/04/24.