(S)-1-(3,5-Dichlorophenyl)ethanamine

Base Information

• Chemical Name: (S)-1-(3,5-Dichlorophenyl)ethanamine
• CAS No.: 84499-75-2
• Molecular Formula: C8H9Cl2N
• Molecular Weight: 190.072
• Hs Code.: 2921499090
• DSSTox Substance ID: DTXSID60706657
• Wikidata: Q72467425
• Mol file: 84499-75-2.mol

Synonyms:84499-75-2;(S)-1-(3,5-Dichlorophenyl)ethanamine;(S)-1-(3,5-DICHLOROPHENYL)ETHYLAMINE;[(1S)-1-(3,5-Dichlorophenyl)ethyl]amine;(1S)-1-(3,5-DICHLOROPHENYL)ETHANAMINE;Benzenemethanamine, 3,5-dichloro-alpha-methyl-, (alphaS)-;(1S)-1-(3,5-Dichlorophenyl)ethan-1-amine;Benzenemethanamine,3,5-dichloro-a-methyl-,(aS)-;MFCD07772668;SCHEMBL4832246;DTXSID60706657;CS-D0227;SC1356;AKOS006285132;AS-54597;(S)-1-(3,5-dichlorophenyl)ethan-1-amine;EN300-1984151

Chemical Property of (S)-1-(3,5-Dichlorophenyl)ethanamine

Chemical Property:

• Boiling Point: 245.063 °C at 760 mmHg
• PKA: 8.42±0.10(Predicted)
• Flash Point: 102.011 °C
• PSA: 26.02000
• Density: 1.262 g/cm³
• LogP: 3.71340
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 189.0112047
• Heavy Atom Count: 11
• Complexity: 119

Purity/Quality:

99% ^*data from raw suppliers

(S)-1-(3,5-Dichlorophenyl)ethylamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC(=CC(=C1)Cl)Cl)N
• Isomeric SMILES: C[C@@H](C1=CC(=CC(=C1)Cl)Cl)N

Technology Process of (S)-1-(3,5-Dichlorophenyl)ethanamine

There total 2 articles about (S)-1-(3,5-Dichlorophenyl)ethanamine 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:

(+/-)-α-(3,5-dichlorophenyl)ethylamine (84499-83-2) → [1-(3,5-dichlorophenyl)-ethyl]-amine (enantiomer 1) (617710-53-9) + (S)-α-(3,5-dichlorophenyl)ethylamine (84499-75-2)

Guidance literature:

With (R)-methoxyphenylacetic acid; (S)-2-methoxy-2-phenylacetic acid; In acetone; at 20 - 56 ℃; Purification / work up; Resolution of racemate;

Reference yield:

(S)-α-(3,5-dichlorophenyl)ethylamine (+)-10-camphorsulfonic acid salt (84580-08-5) → (S)-α-(3,5-dichlorophenyl)ethylamine (84499-75-2)

Guidance literature:

DOI:10.1021/ja00344a026

Reference yield:

1,1-dimethylethyl 4-(4-fluorophenyl)-4-{1-[(methyloxy)-carbonyl]-3-oxopropyl}-1-piperidinecarboxylate (852880-49-0) + (S)-α-(3,5-dichlorophenyl)ethylamine (84499-75-2) → 1,1-dimethylethyl 4-{3-{[1-(3,5-dichloro-phenyl)-ethyl]-amino}-1-[(methyloxy)-carbonyl]-propyl}-4-(4-fluorophenyl)-1-piperidinecarboxylate (chain enantiomer 2)

Guidance literature:

1,1-dimethylethyl 4-(4-fluorophenyl)-4-{1-[(methyloxy)-carbonyl]-3-oxopropyl}-1-piperidinecarboxylate; (S)-α-(3,5-dichlorophenyl)ethylamine; In acetonitrile; at 20 ℃; for 0.25h;

With sodium tris(acetoxy)borohydride; In acetonitrile; at 20 ℃; for 1h;

With water; In 1,2-dichloro-ethane;

upstream raw materials:

(S)-α-(3,5-dichlorophenyl)ethylamine (+)-10-camphorsulfonic acid salt

(+/-)-α-(3,5-dichlorophenyl)ethylamine

Refernces

• 1、 Smith, Howard E.,Neergaard, Jon R.,Paulis, Tomas de,Chen, Fu-Ming. "Optically Active Amines. 31. Spectral Observations on the Substituted Benzene Chromophore". . p. 1578 - 1584. Retrieved 2007/10/02.