(4-Chloro-2-formyl-phenyl)-carbamic acid tert-butyl ester

Base Information

• Chemical Name: (4-Chloro-2-formyl-phenyl)-carbamic acid tert-butyl ester
• CAS No.: 260559-52-2
• Molecular Formula: C12H14ClNO3
• Molecular Weight: 255.701
• Hs Code.: 2924299090
• European Community (EC) Number: 839-772-6
• Mol file: 260559-52-2.mol

Synonyms:260559-52-2;(4-CHLORO-2-FORMYL-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER;tert-Butyl (4-chloro-2-formylphenyl)carbamate;TERT-BUTYL N-(4-CHLORO-2-FORMYLPHENYL)CARBAMATE;SCHEMBL16802013;MFCD11111378;AB63599;CS-0342630;tert-Butyl(4-chloro-2-formylphenyl)carbamate;EN300-322187;TERT-BUTYL 4-CHLORO-2-FORMYLPHENYLCARBAMATE;(4-Chloro-2-formyl-phenyl)-carbamic acid t-butyl ester;Z1505717173

Chemical Property of (4-Chloro-2-formyl-phenyl)-carbamic acid tert-butyl ester

Chemical Property:

• Melting Point: 115 °C
• Boiling Point: 315.1±32.0 °C(Predicted)
• PKA: 12.48±0.70(Predicted)
• PSA: 55.40000
• Density: 1.265±0.06 g/cm3(Predicted)
• LogP: 3.57250
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 255.0662210
• Heavy Atom Count: 17
• Complexity: 288

Purity/Quality:

99.9% ^*data from raw suppliers

(4-Chloro-2-formyl-phenyl)-carbamicacidtert-butylester 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C=O

Technology Process of (4-Chloro-2-formyl-phenyl)-carbamic acid tert-butyl ester

There total 3 articles about (4-Chloro-2-formyl-phenyl)-carbamic acid tert-butyl ester 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: 84.0%

N-(t-butoxycarbonyl)-4-chloroaniline (18437-66-6) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 2-amino-N-tert-butoxycarbonyl-5-chlorobenzaldehyde (260559-52-2)

Guidance literature:

With sec.-butyllithium; In tetrahydrofuran; cyclohexane; at -78 - -20 ℃; for 4.75h;

DOI:10.1021/jo990843c

Reference yield:

di-tert-butyl dicarbonate (24424-99-5) → 2-amino-N-tert-butoxycarbonyl-5-chlorobenzaldehyde (260559-52-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 92 percent

2: 84 percent / s-BuLi / tetrahydrofuran; cyclohexane / 4.75 h / -78 - -20 °C

With sec.-butyllithium; In tetrahydrofuran; cyclohexane; 1: Acylation / 2: Formylation;

DOI:10.1021/jo990843c

Reference yield:

4-chloro-aniline (106-47-8) → 2-amino-N-tert-butoxycarbonyl-5-chlorobenzaldehyde (260559-52-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 92 percent

2: 84 percent / s-BuLi / tetrahydrofuran; cyclohexane / 4.75 h / -78 - -20 °C

With sec.-butyllithium; In tetrahydrofuran; cyclohexane; 1: Acylation / 2: Formylation;

DOI:10.1021/jo990843c

upstream raw materials:

N-(t-butoxycarbonyl)-4-chloroaniline

N,N-dimethyl-formamide

di-tert-butyl dicarbonate

4-chloro-aniline

Downstream raw materials:

(2'-amino-N'-tert-butoxycarbonyl-5'-chlorobenzylidene)-3-butenylamine