3-(Trifluoromethyl)benzamidoxime

Base Information

• Chemical Name: 3-(Trifluoromethyl)benzamidoxime
• CAS No.: 40067-80-9
• Molecular Formula: C8H7 F3 N2 O
• Molecular Weight: 204.152
• Hs Code.: 2925290090
• European Community (EC) Number: 620-613-2
• Mol file: 40067-80-9.mol

Synonyms:3-(Trifluoromethyl)benzamidoxime;1219626-08-0;N-Hydroxy-3-trifluoromethyl-benzamidine;MFCD00068189;3-(Trifluoromethyl)benzamidoxime, 97%

Chemical Property of 3-(Trifluoromethyl)benzamidoxime

Chemical Property:

• Melting Point: 87-90 °C(lit.)
• Boiling Point: 306.6°Cat760mmHg
• PKA: 13.88±0.50(Predicted)
• Flash Point: 139.2°C
• PSA: 58.61000
• Density: 1.4g/cm³
• LogP: 2.50020
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 204.05104734
• Heavy Atom Count: 14
• Complexity: 227

Purity/Quality:

98%min ^*data from raw suppliers

N''-Hydroxy-3-(trifluoromethyl)benzenecarboximidamide ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,T
• Statements: 36/37/38-43-25
• Safety Statements: 26-36-45-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NO)N
• Isomeric SMILES: C1=CC(=CC(=C1)C(F)(F)F)/C(=N\O)/N

Technology Process of 3-(Trifluoromethyl)benzamidoxime

There total 9 articles about 3-(Trifluoromethyl)benzamidoxime 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-trifluoromethylbenzonitrile (368-77-4) → (Z)-N’-hydroxy-3-(trifluoromethyl)benzimidamide (40067-80-9)

Guidance literature:

With hydroxylamine hydrochloride; sodium carbonate; In ethanol; for 22h; Reflux;

DOI:10.1016/j.bmc.2015.04.035

Reference yield: 98.0%

3-trifluoromethylbenzonitrile (368-77-4) → N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide (40067-80-9)

Guidance literature:

With hydroxylamine monohydrate; In ethanol; at 90 ℃; for 1.5h; Sealed tube;

DOI:10.1016/j.ejmech.2018.10.015

Reference yield:

3-trifluoromethylbenzonitrile (368-77-4) → N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide (40067-80-9)

Guidance literature:

With hydroxylamine hydrochloride; potassium carbonate; In ethanol;

DOI:10.1021/jm00314a017

upstream raw materials:

3-trifluoromethylbenzonitrile

3-Trifluoromethylbenzaldehyde

3-(trifluoromethyl)benzaldehyde oxime

Downstream raw materials:

3-(trifluoromethyl)phenylcyanamide

4,4,4-trifluoro-1-{4-[3-(3-trifluoromethylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one

Refernces

• 1、 Wu, Weiping,Fan, Shuaixin,Li, Tielei,Fang, Lili,Chu, Benfa,Zhu, Jin. "Cobalt-Catalyzed, Directed Intermolecular C-H Bond Functionalization for Multiheteroatom Heterocycle Synthesis: The Case of Benzotriazine". supporting information. p. 5652 - 5657. Retrieved 2021/08/01.
• 2、 Ding, Chengrong,Ge, Shuting,Wei, Junjie,Zhang, Guofu,Zhao, Yiyong. "SO2F2-Mediated one-pot cascade process for transformation of aldehydes (RCHO) to cyanamides (RNHCN)". . p. 17288 - 17292. Retrieved 2020/05/18.