3,3,3-Trifluoro-DL-alanine

Base Information

• Chemical Name: 3,3,3-Trifluoro-DL-alanine
• CAS No.: 17463-43-3
• Molecular Formula: C3H4F3NO2
• Molecular Weight: 143.065
• Hs Code.: 2922499990
• European Community (EC) Number: 241-478-2
• Nikkaji Number: J858.861I
• ChEMBL ID: CHEMBL4645218
• Mol file: 17463-43-3.mol

Synonyms:3,3,3-trifluoroalanine

Chemical Property of 3,3,3-Trifluoro-DL-alanine

Chemical Property:

• Vapor Pressure: 0.0272mmHg at 25°C
• Melting Point: 231-234 °C(lit.)
• Refractive Index: 1.377
• Boiling Point: 227.9 °C at 760 mmHg
• PKA: 0.81±0.10(Predicted)
• Flash Point: 91.6 °C
• PSA: 63.32000
• Density: 1.536 g/cm³
• LogP: 0.66090
• Storage Temp.: 2-8°C
• XLogP3: -2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 143.01941286
• Heavy Atom Count: 9
• Complexity: 121

Purity/Quality:

97% ^*data from raw suppliers

3,3,3-Trifluoroalanine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(C(=O)O)(C(F)(F)F)N

Technology Process of 3,3,3-Trifluoro-DL-alanine

There total 5 articles about 3,3,3-Trifluoro-DL-alanine 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: 72.0%

N-Benzoyl-3,3,3-trifluoroalanine (1465-42-5) → 3,3,3-trifluoro-DL-alanine (17463-43-3)

Guidance literature:

With hydrogenchloride; for 72h; Heating;

DOI:10.1016/S0022-1139(00)81313-5

Reference yield:

2-isobutyl-5-methoxy-4-trifluoromethyl-oxazole (32330-11-3) → 3,3,3-trifluoro-DL-alanine (17463-43-3)

Guidance literature:

With hydrogenchloride; Heating;

Reference yield:

2-Benzyloxycarbonylamino-3,3,3-trifluor-propionitril (16012-74-1) → 3,3,3-trifluoro-DL-alanine (17463-43-3)

Guidance literature:

With hydrogenchloride;

upstream raw materials:

2-isobutyl-5-methoxy-4-trifluoromethyl-oxazole

N-Benzoyl-3,3,3-trifluoroalanine

2-Benzyloxycarbonylamino-3,3,3-trifluor-propionitril

3,3,3-Trifluoro-2-[(E)-4-methoxy-phenylimino]-propionic acid benzyl ester

Downstream raw materials:

3,3,3-Trifluoroalaninmethylester

3,3,3-Trifluor-N-(2,4-dinitro-phenyl)-anilin

2-(N-benzyloxycarbonylamino)-3,3,3-trifluoropropionic acid

2-{[(tert-butoxy)carbonyl]amino}-3,3,3-trifluoropropanoic acid