3-Chloro-4-(3-fluorobenzyloxy)aniline

Base Information

• Chemical Name: 3-Chloro-4-(3-fluorobenzyloxy)aniline
• CAS No.: 202197-26-0
• Molecular Formula: C13H11ClFNO
• Molecular Weight: 251.688
• Hs Code.: 29221990
• European Community (EC) Number: 445-590-4,687-894-1
• DSSTox Substance ID: DTXSID10427603
• Nikkaji Number: J1.859.983J
• Wikidata: Q72450738
• Mol file: 202197-26-0.mol

Synonyms:202197-26-0;3-CHLORO-4-(3-FLUOROBENZYLOXY)ANILINE;3-Chloro-4-((3-fluorobenzyl)oxy)aniline;3-chloro-4-[(3-fluorophenyl)methoxy]aniline;3-chloro-4-[(3-fluorobenzyl)oxy]aniline;Benzenamine, 3-chloro-4-[(3-fluorophenyl)methoxy]-;MFCD06809822;EC 445-590-4;4-(3-fluorobenzyloxy)-3-chlorobenzenamine;SCHEMBL156718;DTXSID10427603;AYPFEYDGZDPAPE-UHFFFAOYSA-N;BCP10606;3-chloro4-(3-fluorobenzyloxy)aniline;AKOS008093322;4-(3-fluorobenzyloxy)-3-chloroaniline;AC-8505;SB18202;3-chloro-4(m-fluoro-benzyloxy)-aniline;3-chloro-4-(3-fluoro-benzyloxy)aniline;3-chloro-4-(3-fluorobenzyloxy)-aniline;3-choro-4-(m-fluoro-benzyloxy)-aniline;4-(3-fluorobenzyloxy)-3-chloro aniline;3-chloro-4-(m-fluoro-benzyloxy)-aniline;SY008144;TS-00798;3-Chloro-4-(3-fluorobenzyloxy)phenylamine;AM20060861;C2874;CS-0008658;FT-0659411;EN300-31606;A814338;AR-527/43363328;3-chloro-4-(3-fluorobenzyloxy)aniline, AldrichCPR;Q-101356;Z239873302;3-chloro-4-[(3-fluorophenyl)methoxy]aniline hydrochloride;3-Chloro-4-(3-fluorobenzyloxy)aniline

Chemical Property of 3-Chloro-4-(3-fluorobenzyloxy)aniline

Chemical Property:

• Vapor Pressure: 3.19E-06mmHg at 25°C
• Melting Point: 78.0 to 82.0 °C
• Refractive Index: 1.607
• Boiling Point: 387.9 °C at 760 mmHg
• PKA: 3.98±0.10(Predicted)
• Flash Point: 188.4 °C
• PSA: 35.25000
• Density: 1.306 g/cm³
• LogP: 4.22150
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 251.0513198
• Heavy Atom Count: 17
• Complexity: 242

Purity/Quality:

99% ^*data from raw suppliers

3-Chloro-4-(3-fluorobenzyloxy)aniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)N)Cl
• Uses: 3-Chloro-4-(3-fluorobenzyloxy)aniline is an intermediate in the synthesis of Lapatinib (L175800).

Technology Process of 3-Chloro-4-(3-fluorobenzyloxy)aniline

There total 12 articles about 3-Chloro-4-(3-fluorobenzyloxy)aniline 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%

3-chloro-4-(3-fluorobenzyloxy)nitrobenzene (443882-99-3) → 3-chloro-4-(3-fluorobenzyloxy)aniline (202197-26-0)

Guidance literature:

With H₂; Pt/C; In ethanol;

Reference yield: 95.0%

2-chloro-1-(3-fluoro-benzoyloxy)-4-nitro-benzene (878018-19-0) → 3-chloro-4-(3-fluorobenzyloxy)aniline (202197-26-0)

Guidance literature:

With iron; acetic acid; In ethyl acetate; at 20 ℃;

Reference yield: 85.0%

4-bromo-2-chloro-1-((3-fluorobenzyl)oxy)benzene → 3-chloro-4-(3-fluorobenzyloxy)aniline (202197-26-0)

Guidance literature:

With ammonium hydroxide; In ethanol; at 60 ℃; for 12h; Large scale;

upstream raw materials:

3-chloro-4-(3-fluorobenzyloxy)nitrobenzene

2-chloro-4-nitrophenol

1-(Bromomethyl)-3-fluorobenzene

2-chloro-1-(3-fluoro-benzoyloxy)-4-nitro-benzene

Downstream raw materials:

N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-iodoquinazolin-4-amine

(S)-2-{4-[3-chloro-4-(3-fluoro-benzyloxy)-5 phenylamino]-pyrrolo[2,1-f][1,2,4]triazin-5-ylmethoxy methyl}-morpholine-4-carboxylic acid tert-butyl ester

6-bromo-N-(3-chloro-4-((3-fluorobenzyl)oxy)phenyl)thieno[3,2-d]pyrimidin-4-amine

C₁₈H₁₄ClFN₄O₂

Refernces

• 1、 Elkamhawy, Ahmed,Hassan, Ahmed H. E.,Kim, Hyeon Jeong,Lee, Kyeong,Paik, Sora,Park, Jong-Hyun,Park, Ki Duk,Roh, Eun Joo. "Discovery of novel and potent safinamide-based derivatives as highly selective hMAO-B inhibitors for treatment of Parkinson's disease (PD): Design, synthesis, in vitro, in vivo and in silico biological studies". . . Retrieved 2021/08/16.
• 2、 Lategahn, Jonas,Hardick, Julia,Grabe, Tobias,Niggenaber, Janina,Jeyakumar, Kirujan,Keul, Marina,Tumbrink, Hannah L.,Becker, Christian,Hodson, Luke,Kirschner, Tonia,Kl?vekorn, Philip,Ketzer, Julia,Baumann, Matthias,Terheyden, Susanne,Unger, Anke,Weisner, J?rn,Müller, Matthias P.,Van Otterlo, Willem A. L.,Bauer, Sebastian,Rauh, Daniel. "Targeting Her2-insYVMA with Covalent Inhibitors - A Focused Compound Screening and Structure-Based Design Approach". . p. 11725 - 11755. Retrieved 2020/11/26.