4-tert-Butylphenyl isocyanate

Base Information

• Chemical Name: 4-tert-Butylphenyl isocyanate
• CAS No.: 1943-67-5
• Molecular Formula: C11H13NO
• Molecular Weight: 175.23
• Hs Code.: 2929109000
• European Community (EC) Number: 627-265-0
• DSSTox Substance ID: DTXSID70370888
• Nikkaji Number: J2.861.679A
• Mol file: 1943-67-5.mol

Synonyms:4-tert-Butylphenyl isocyanate;1943-67-5;1-tert-butyl-4-isocyanatobenzene;Benzene, 1-(1,1-dimethylethyl)-4-isocyanato-;1-(tert-butyl)-4-isocyanatobenzene;4-tert-butylPHENylisoCYANATE;1-tert-butyl-4-isocyanato-benzene;MFCD00040718;4-Tert-Butylphenyl-Isocyanate;4-t-butylphenylisocyanate;4-tertbutylphenyl isocyanate;4-t-butyl-phenyl isocyanate;4-tert.butyl-phenylisocyanat;4-tert-butyl phenylisocyanate;SCHEMBL827333;4-tert-butyl-phenyl-isocyanate;4-tert.butyl-phenyl-isocyanate;1-tert-butyl4-isocyanatobenzene;4-(tert-butyl)phenyl isocyanate;DTXSID70370888;4-(tert-butyl) phenyl isocyanate;4-(tert-butyl)-phenyl isocyanate;WUWBDQJTQTVBSQ-UHFFFAOYSA-N;BAA94367;1-isocyanato-4-(tert-butyl)benzene;4-tert-Butylphenyl isocyanate, 97%;GEO-02564;AKOS000188475;AS-59890;Propanedial,1H-benzimidazol-2-yl-(9CI);FT-0616863;EN300-146859;A813727;W-200196;F2160-0016

Chemical Property of 4-tert-Butylphenyl isocyanate

Chemical Property:

• Vapor Pressure: 0.0612mmHg at 25°C
• Refractive Index: n20/D 1.5190(lit.)
• Boiling Point: 231.8 °C at 760 mmHg
• Flash Point: 82 °C
• PSA: 29.43000
• Density: 0.94 g/cm³
• LogP: 2.95140
• Storage Temp.: 2-8°C
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 175.099714038
• Heavy Atom Count: 13
• Complexity: 203

Purity/Quality:

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

4-tert-Butylphenyl isocyanate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)N=C=O
• Uses: 4-tert-butylphenyl isocyanate may be used in the synthesis of N-(4-tert-butylphenyl)-5-[(4-fluorophenyl)sulfamoyl]-1,3-dihydro-2H-isoindole-2-carboxamide.

Technology Process of 4-tert-Butylphenyl isocyanate

There total 6 articles about 4-tert-Butylphenyl 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: 81.24%

→ 4-(t-butyl)phenyl isocyanate (1943-67-5)

Guidance literature:

In 1,2-dichloro-ethane; at 0 - 20 ℃; Reflux;

Reference yield: 74.0%

1,1,1,3,3,3-hexachloro-propan-2-one (116-16-5) + 4-tert-Butylaniline (769-92-6) → 4-(t-butyl)phenyl isocyanate (1943-67-5)

Guidance literature:

In toluene; at 100 ℃; for 0.333333h;

Reference yield: 9.0%

carbon monoxide (201230-82-2) + 4-tert-butylnitrobenzene (3282-56-2) → 4-(t-butyl)phenyl isocyanate (1943-67-5)

Guidance literature:

bis(tetrahydrofurane)oxovanadium(IV) dichloride; (Bu4N); In 1,2-dichloro-benzene; at 120 ℃; under 750.06 Torr; Rate constant;

upstream raw materials:

carbon monoxide

4-tert-butylnitrobenzene

1,1,1,3,3,3-hexachloro-propan-2-one

4-tert-Butylaniline

Downstream raw materials:

1-(4-t-butylphenyl)-3-((R)-1-isoquinolin-5-ylpyrrolidin-3-yl)urea, hydrochloride salt

3-(4-tert-butyl-phenyl)-5,5-dimethyl-1-quinolin-4-ylmethyl-imidazolidine-2,4-dione

4-(1,1-dimethylethyl)-N-methylbenzenamine

Refernces

• 1、 Liao, Chen,Liu, Yan,Liu, Chunxia,Zhou, Jiaqi,Li, Huilan,Wang, Nasi,Li, Jieming,Liu, Taiyu,Ghaleb, Hesham,Huang, Wenlong,Qian, Hai. "Phenylquinoline transient receptor potential vanilloid 1 antagonists for the treatment of pain: Discovery of 1-(2-phenylquinoline-4-carbonyl)-N-(4-(trifluoromethyl)phenyl)pyrrolidine-3-carboxamide". . p. 845 - 854. Retrieved 2018/01/10.
• 2、 Li, Chuansheng,Shan, Yuanyuan,Sun, Ying,Si, Ru,Liang, Liyuan,Pan, Xiaoyan,Wang, Binghe,Zhang, Jie. "Discovery of novel anti-angiogenesis agents. Part 7: Multitarget inhibitors of VEGFR-2, TIE-2 and EphB4". . p. 506 - 518. Retrieved 2017/11/14.