3-Amino-5-methylbenzotrifluoride

Base Information

• Chemical Name: 3-Amino-5-methylbenzotrifluoride
• CAS No.: 96100-12-8
• Molecular Formula: C8H8F3N
• Molecular Weight: 175.153
• Hs Code.: 2921430090
• European Community (EC) Number: 816-381-9
• DSSTox Substance ID: DTXSID90372223
• Wikidata: Q72491958
• Mol file: 96100-12-8.mol

Synonyms:3-Amino-5-methylbenzotrifluoride;96100-12-8;3-methyl-5-(trifluoromethyl)aniline;3-Methyl-5-trifluoromethylaniline;5-Methyl-3-(trifluoromethyl)aniline;MFCD01631580;3-methyl -5-(trifluoromethyl)aniline;SCHEMBL658517;DTXSID90372223;3-Methyl-5-Amino Benzotrifluoride;5-methyl-3-trifluoromethylani-line;CL8435;AKOS006229811;AM84088;CS-W005539;PS-8608;AC-11242;SY002640;FT-0615009;EN300-177919;A845543;Z1201621220

Chemical Property of 3-Amino-5-methylbenzotrifluoride

Chemical Property:

• Boiling Point: 203.3 °C at 760 mmHg
• PKA: 3.50±0.10(Predicted)
• Flash Point: 84 °C
• PSA: 26.02000
• Density: 1.238 g/cm³
• LogP: 3.17720
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 175.06088375
• Heavy Atom Count: 12
• Complexity: 155

Purity/Quality:

99%, ^*data from raw suppliers

3-Amino-5-methylbenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 23/24/25
• Safety Statements: 23-26-28-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)N)C(F)(F)F

Technology Process of 3-Amino-5-methylbenzotrifluoride

There total 4 articles about 3-Amino-5-methylbenzotrifluoride 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: 83.0%

→ 3-methyl-5-(trifluoromethyl)aniline (96100-12-8)

Guidance literature:

Reference yield: 77.0%

1-Methyl-3-nitro-5-trifluoromethyl-benzene (96783-80-1) → 3-methyl-5-(trifluoromethyl)aniline (96100-12-8)

Guidance literature:

With hydrogenchloride; zinc; In ethanol; at 80 ℃; for 12h; Inert atmosphere;

Reference yield:

1-methyl-3-trifluoromethyl-benzene (401-79-6) → 2-methyl-4-(trifluoromethyl)benzenamine (67169-22-6) + 4-methyl-2-trifluoromethylaniline (87617-23-0) + 3-methyl-5-(trifluoromethyl)aniline (96100-12-8)

Guidance literature:

With sodium sulfide; nitric acid; ammonium chloride; sulfur; Multistep reaction. Title compound not separated from byproducts; 1.) 15 min, 2.) methanol, H₂O, 75 deg C, 5 h;

DOI:10.1021/jo00370a031

upstream raw materials:

1-methyl-3-trifluoromethyl-benzene

1-bromo-3-nitro-5-(trifluoromethyl)benzene

1-Methyl-3-nitro-5-trifluoromethyl-benzene

Downstream raw materials:

C₈H₇ClF₃N

C₈H₇ClF₃N

Refernces

• 1、 Nickson, Thomas E.. "A Unique Application of the Sulfide Reduction Useful for the Preparation of Isomerically Pure Aromatic Nitro Compounds and Anilines". . p. 3903 - 3904. Retrieved 2007/10/02.