| Identification | More | [Name]
3,4-Difluoroaniline | [CAS]
3863-11-4 | [Synonyms]
3,4-DIFLUOROANILINE
3,4-DIFLUOROBENZENAMINE
AKOS 91142
TIMTEC-BB SBB007915
3,4-difluoro-benzenamin
Benzenamine, 3,4-difluoro-
3,4-Difluoro-phenylamine
3,4-Difluoroaniline, 99+%
3,4-Difluoroaniline 98%
3,4-Difluoroaniline98% | [EINECS(EC#)]
223-381-7 | [Molecular Formula]
C6H5F2N | [MDL Number]
MFCD00007761 | [Molecular Weight]
129.11 | [MOL File]
3863-11-4.mol |
| Chemical Properties | Back Directory | [Appearance]
clear yellow to straw liquid after melting | [Melting point ]
22°C | [Boiling point ]
77 °C/7 mmHg (lit.) | [density ]
1.302 g/mL at 25 °C(lit.)
| [refractive index ]
n20/D 1.513(lit.)
| [Fp ]
185 °F
| [storage temp. ]
Keep in dark place,Inert atmosphere,Room temperature | [form ]
powder to lump to clear liquid | [pka]
3?+-.0.10(Predicted) | [color ]
White or Colorless to Yellow | [Specific Gravity]
1.302 | [Water Solubility ]
SLIGHTLY SOLUBLE | [Detection Methods]
GC | [BRN ]
971235 | [InChI]
InChI=1S/C6H5F2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2 | [InChIKey]
AXNUZKSSQHTNPZ-UHFFFAOYSA-N | [SMILES]
C1(N)=CC=C(F)C(F)=C1 | [CAS DataBase Reference]
3863-11-4(CAS DataBase Reference) | [NIST Chemistry Reference]
3,4-Difluoroaniline(3863-11-4) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS07 | [Signal word ]
Warning | [Hazard statements ]
H302-H315-H319-H335 | [Precautionary statements ]
P261-P264-P270-P301+P312-P302+P352-P305+P351+P338 | [Hazard Codes ]
Xn,Xi | [Risk Statements ]
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin .
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . | [RIDADR ]
UN 2941 6.1/PG 3
| [WGK Germany ]
3
| [RTECS ]
CX9871900
| [F ]
8-10-23 | [Hazard Note ]
Irritant | [HazardClass ]
6.1 | [PackingGroup ]
III | [HS Code ]
29214200 |
| Raw materials And Preparation Products | Back Directory | [Raw materials]
Iron-->benzyl 3,4-difluorophenylcarbaMate-->3,4-Difluoronitrobenzene-->Hydrogen-->Toluene-->Palladium-->Activated carbon | [Preparation Products]
4,5-Difluoroindoline-2,3-dione-->5,6-difluoro-indoline-2,3-dione-->Ethyl 6-fluoro-1-methyl-4-oxo-7-(1-piprazinyl)-4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate-->5,6-Difluoro-2-oxoindole-->5,6-Difluoroindole-->Pivalamide-->Carbamic acid,(3,4-difluorophenyl)-, ethyl ester (9CI)-->N-(3,4-Difluorophenyl)-2,2-dimethylpropionamide-->(3,4-difluorophenyl)-carbamic acid-tert-butyl ester |
| Hazard Information | Back Directory | [Chemical Properties]
clear yellow to straw liquid after melting | [Uses]
3,4-Difluoroaniline was used in the synthesis of (3,4-disfluoro)phenylquione. | [General Description]
3,4-Difluoroaniline (3,4-DFA) was degraded, under aerobic conditions, by Pseudomonas fluorescens. | [Synthesis]
The general procedure for the synthesis of 3,4-difluoroaniline from 3,4-difluoronitrobenzene was as follows: 200.0 g of 3,4-difluoronitrobenzene, 600.0 mL of toluene and 12.0 g of Pd/C catalyst were added to an autoclave at 25 °C to 35 °C. Hydrogen was passed into the reaction system, keeping the hydrogen pressure between 2.0 and 6.0 kg/cm2, and the reaction was carried out at 25 °C to 35 °C for 3 to 4 hours. The progress of the reaction was monitored by thin layer chromatography (TLC) to ensure complete reaction. Upon completion of the reaction, the reaction mixture was sequentially depressurized and unloaded, filtered through a Hyflow bed, and the filter cake was washed with 200.0 mL of toluene. The filtrate was collected and vacuum distilled at less than 50 °C to remove the solvent. Finally, 152.0 g of crude 3,4-difluoroaniline was obtained in 93.8% yield and 95.85% purity by high performance liquid chromatography (HPLC). | [References]
[1] Patent: WO2015/68171, 2015, A1. Location in patent: Page/Page column 9; 16
[2] Tetrahedron Letters, 2010, vol. 51, # 5, p. 786 - 789
[3] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 2, p. 613 - 617
[4] ChemPlusChem, 2018, vol. 83, # 5, p. 375 - 382
[5] Synthesis, 2001, # 1, p. 81 - 84 |
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