90390-27-5

Basic information

• Product Name: 3,5-Difluorobenzylamine
• Synonyms: 3,5-DIFLUOROBENZYLAMINE;RARECHEM AL BW 0274;Difluorobenzylamine6;3,5-Difluorobenzylamine,97%;AIDS-011115;3,5-Difluorobenzylamine 97%;(3,5-Difluorophenyl)methanamine;3,5-Difluorobenzylam
• CAS NO: 90390-27-5
• Molecular Formula: C₇H₇F₂N
• Molecular Weight: 143.13
• Product Categories: Amine;Miscellaneous;Amines;C7;Nitrogen Compounds;Fluorine series
• Mol File: 90390-27-5.mol
• Article Data: 9

Chemical Properties

• Melting Point: 261-262 °C(Solv: N,N-dimethylformamide (68-12-2))
• Boiling Point: 184 °C(lit.)
• Flash Point: 165 °F
• Appearance: Colorless to yellow clear liquid
• Density: 1.21 g/mL at 25 °C(lit.)
• Vapor Pressure: 1.77mmHg at 25°C
• Refractive Index: n20/D 1.491(lit.)
• Storage Temp.: 2-8°C(protect from light)
• PKA: 8.54±0.10(Predicted)
• Sensitive: Air Sensitive
• BRN: 3538436
• CAS DataBase Reference: 3,5-Difluorobenzylamine(CAS DataBase Reference)
• NIST Chemistry Reference: 3,5-Difluorobenzylamine(90390-27-5)
• EPA Substance Registry System: 3,5-Difluorobenzylamine(90390-27-5)

Safety Data

• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-27-36/37/39-45
• RIDADR: UN 2735 8/PG 2
• WGK Germany: 3
• HazardClass: 8
• PackingGroup: III
• Hazardous Substances Data: 90390-27-5(Hazardous Substances Data)

Usage

Description

3,5-Difluorobenzylamine (DFBA) is an organic compound with the chemical formula C7H7F2N. It is a derivative of benzylamine, featuring two fluorine atoms at the 3rd and 5th positions on the benzene ring. DFBA is known for its unique chemical properties and reactivity, making it a valuable compound in various applications.

Uses

Used in Analytical Chemistry:
3,5-Difluorobenzylamine is used as a derivatization reagent for the analysis of various compounds in different studies. It aids in the detection and quantification of target molecules by enhancing their volatility and stability, making them suitable for analysis by techniques such as gas chromatography-mass spectrometry (GC/MS) and liquid chromatography-tandem mass spectrometry (LC/MS/MS).
Used in Environmental Analysis:
3,5-Difluorobenzylamine is used as a derivatization reagent for the determination of epichlorohydrin (ECH) in water samples. ECH is a hazardous chemical used in the production of epoxy and other resins, and its presence in water can pose health and environmental risks. DFBA helps in the accurate and sensitive detection of ECH in water by GC/MS analysis in selected ion monitoring (SIM) mode.
Used in Industrial Hygiene:
3,5-Difluorobenzylamine is used as a derivatization reagent for the analysis of epoxides such as 1,2-epoxybutane, epichlorohydrin, and epifluorohydrin in water samples. Epoxides are reactive compounds that can cause irritation and damage to living organisms. DFBA enables the efficient detection and quantification of these epoxides in water by GC/MS analysis, ensuring the safety of workers and the environment.
Used in On-line Solid-Phase Extraction:
3,5-Difluorobenzylamine is used as a derivatization reagent in the estimation of ECH in water by on-line solid-phase extraction (SPE) coupled to liquid chromatography/electrospray ionization tandem mass spectrometry (LC/ESI-MS/MS) using a triple quadrupole mass spectrometer. This method allows for the simultaneous extraction, separation, and detection of ECH, providing a more efficient and accurate analysis compared to traditional methods.

InChI:InChI=1/C7H7F2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H,4,10H2/p+1

Upstream product

• 677728-83-5 3,5-difluorobenzaldehyde oxime 
• 64248-63-1 3,5-difluorobenzonitrile 

Downstream Products

• 105969-13-9 N-(3,5-difluorobenzyl)-2-nitroaniline 
• 459432-78-1 N-(3,5-difluorobenzyl)-5-propyl-1H-imidazole-4-carboxamide 
• 1027443-39-5 [5-chloro-3-(3,5-difluoro-benzylamino)-2-oxo-6-phenyl-2H-pyrazin-1-yl]-acetic acid benzyl ester 
• 1114974-83-2 C₂₀H₁₉F₂N₃O₃S 
• 1422695-56-4 C₁₆H₁₄F₂N₄O₄S 
• 1624256-01-4 8-(3,5-difluorobenzyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrazino[2,1-f]purine-2,4(1H,3H)-dione 
• 387827-35-2 2-amino-2-(3, 5-difluorophenyl)acetonitrile 
• 105219-25-8 methyl N-(3,5-difluorobenzyl)dithiocarbamate 
• 107186-81-2 3,5-difluorobenzyl isothiocyanate 

Relevant articles and documents

Selective catalytic hydrogenation of nitriles to primary amines using iron pincer complexes

The selective catalytic hydrogenation of nitriles to primary amines with the well-defined Fe(PNPCy) pincer complex 2 is reported. This iron pincer catalyst shows superior catalytic activity and selectivity in the reduction of various nitriles including industrially relevant adipodinitrile in high yields under relatively mild conditions.

Some Benzyl-Substituted Imidazoles, Triazoles, Tetrazoles, Pyridinethiones, and Structural Relatives as Multisubstrate Inhibitors of Dopamine β-Hydroxylase. 4. Structure-Activity Relationships at the Copper Binding Site

Structure-activity relationships (SAR) were determined for novel multisubstrate inhibitors of dopamine β-hydroxylase (DBH; EC 1.14.17.1) by examining the effects upon in vitro inhibitory potencies resulting from structural changes at the copper-binding region of inhibitor.Attempts were made to determine replacement groups for the thione sulfur atom of the prototypical inhibitor 1-(4-hydroxybenzyl)imidazole-2-thione described previously.The synthesis and evaluation of oxygen and nitrogen analogues of the soft thione group demonstrated the sulfur atom to be necessary for optimal activity.An additional series of imidazole-2-thione relatives was prepared in an effort to probe the relationship between the pKa of the ligand group and inhibitor potency.In vitro inhibitory potency was shown not to correlate with ligand pKa over a range of approximately 10 pKa units, and a rationale for this is advanced.Additional ligand modifications were prepared in order to explore bulk tolerance at the enzyme oxygen binding site and to determine the effects of substituting a six-membered ligand group for the five-membered imidazole-2-thione ligand.

4-Aralkyl-5-substituted-1,2,4-triazole-5-thiols

Compounds of formula (I) and pharmaceutically acceptable salts thereof are described in which, n is 0 to 5; X1 to X5 are any accessible combination of hydrogen, halogen, C1 6alkyl, C1 6alkoxy, cyano, nitro, SONH2, SO2NH2, SO2CH3, SO2CH2F, SO2CHF2, SO2CF3, CF3, CHO, OH, CH2OH, CO2H, or CO2CpH2p+1wherein p is 1 to 4; R1 is phenyl substituted by X1 to X5, C1 4alkyl, C3 6cycloalkyl, or an arylC1 4alkyl group substituted by X1 to X5; R2 is hydrogen, C1 4alkyl or (CH2)m-CO2R3; m is 0 to 5; and R3 is H or C1 4alkyl. These compounds are dopamine-β-hydroxylase inhibitors. Pharmaceutical compositions are described as are methods of use. Processes for the preparation of these compounds are described.