5-Phenyl-2-thienylisocyanate

Base Information

• Chemical Name: 5-Phenyl-2-thienylisocyanate
• CAS No.: 321309-34-6
• Molecular Formula: C11H7 N O S
• Molecular Weight: 201.24
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID90379979
• Mol file: 321309-34-6.mol

Synonyms:5-Phenyl-2-thienylisocyanate;321309-34-6;2-isocyanato-5-phenylthiophene;5-Phenyl-2-thienyl isocyanate;Thiophene,2-isocyanato-5-phenyl-;SCHEMBL3045728;DTXSID90379979;HEDGSHFNFRGBDX-UHFFFAOYSA-N;MFCD02681998;5-phenyl-2-thienyl isocyanate, AldrichCPR;FT-0620758

Chemical Property of 5-Phenyl-2-thienylisocyanate

Chemical Property:

• Vapor Pressure: 0.000199mmHg at 25°C
• Boiling Point: 327.7°Cat760mmHg
• Flash Point: 152°C
• PSA: 57.67000
• Density: 1.18g/cm³
• LogP: 3.38240
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 201.02483502
• Heavy Atom Count: 14
• Complexity: 231

Purity/Quality:

98%min ^*data from raw suppliers

5-PHENYL-2-THIENYL ISOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=CC=C(S2)N=C=O

Technology Process of 5-Phenyl-2-thienylisocyanate

There total 2 articles about 5-Phenyl-2-thienylisocyanate 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:

5-phenyl-2-thiophenecarboxylic acid (19163-24-7) → 5-phenyl-thien-2-yl isocyanate (321309-34-6)

Guidance literature:

Multi-step reaction with 2 steps

1: (PhO)2P(O)N₃, Et₃N / dimethylformamide / 37 °C

2: toluene / Heating

With diphenyl phosphoryl azide; triethylamine; In N,N-dimethyl-formamide; toluene;

Reference yield:

5-phenylthiophene-2-carbonyl azide → 5-phenyl-thien-2-yl isocyanate (321309-34-6)

Guidance literature:

In toluene; Heating;

Reference yield:

9-deoxo-9a-aza-9a-demethyl-9a-(3-aminopropyl)-9a-homoerythromycin A (92594-46-2) + 5-phenyl-thien-2-yl isocyanate (321309-34-6) → C51H84N4O13S (1292297-13-2)

Guidance literature:

In dichloromethane; at 20 ℃; for 48h; Combinatorial reaction / High throughput screening (HTS);

DOI:10.1016/j.bmc.2011.01.030

upstream raw materials:

5-phenyl-2-thiophenecarboxylic acid

Downstream raw materials:

C₂₆H₃₃N₃OS

C₅₁H₈₄N₄O₁₃S