| Identification | Back Directory | [Name]
2-NITRO-5-FLUOROBENZOIC ACID, METHYL ESTER | [CAS]
393-85-1 | [Synonyms]
RARECHEM AL BF 0375
METHYL 5-FLUORO-2-NITROBENZOATE
Methyl5-fluoro-2-nitrobenzoate98%
Methyl 5-fluoro-2-nitrobenzoate 98%
5-Fluor-2-nitrobenzoesuremethylester
3-Methoxycarbonyl-4-nitrofluorobenzene
5-FLUORO-2-NITRO-BENZOIC ACID METHYL ESTER
2-NITRO-5-FLUOROBENZOIC ACID, METHYL ESTER
Benzoic acid,5-fluoro-2-nitro-, methyl ester | [Molecular Formula]
C8H6FNO4 | [MDL Number]
MFCD03425619 | [MOL File]
393-85-1.mol | [Molecular Weight]
199.14 |
| Chemical Properties | Back Directory | [Appearance]
Off-White to Yellow Solid | [Melting point ]
40-42°C | [Boiling point ]
282℃ | [density ]
1.388 | [Fp ]
124℃ | [storage temp. ]
Sealed in dry,Room Temperature | [solubility ]
Acetone, DMSO | [form ]
Low Melting Solid | [color ]
White | [Water Solubility ]
Slightly soluble in water. Soluble in dimethyl sulfoxide and acetone. | [InChI]
InChI=1S/C8H6FNO4/c1-14-8(11)6-4-5(9)2-3-7(6)10(12)13/h2-4H,1H3 | [InChIKey]
LCAUVFVOLNRVKG-UHFFFAOYSA-N | [SMILES]
C(OC)(=O)C1=CC(F)=CC=C1[N+]([O-])=O |
| Hazard Information | Back Directory | [Chemical Properties]
Off-White to Yellow Solid | [Uses]
2-Nitro-5-fluorobenzoic Acid, Methyl Ester (cas# 393-85-1) is a compound useful in organic synthesis. | [Synthesis]
4-Fluoro-2-nitrobenzoic acid (4 g, 21.6 mmol) was dissolved in 40 mL of methanol at 0 °C and 8.0 mL of concentrated sulfuric acid was slowly added. The reaction mixture was warmed to 60 °C and stirred continuously for 16 hours. Upon completion of the reaction, it was cooled to room temperature and the pH was adjusted with aqueous potassium carbonate to 8. Subsequently, the organic solvent was evaporated under reduced pressure. The remaining aqueous phase was extracted with ethyl acetate, the organic phases were combined and dried over anhydrous sodium sulfate. Finally, the organic phase was concentrated under reduced pressure to afford the red oily product methyl 2-nitro-5-fluorobenzoate (3.6 g, 82% yield). Mass spectrometry (ESI positive ion mode): m/z = 200 [M + H]+. LC-MS analytical conditions [Method 4, gradient elution: starting solvent water (containing 0.05% trifluoroacetic acid)-acetonitrile, initial acetonitrile ratio 10%]: retention time Rt = 1.01 min. | [References]
[1] Patent: WO2018/172250, 2018, A1. Location in patent: Page/Page column 385-386
[2] Patent: US2010/280268, 2010, A1. Location in patent: Page/Page column 57
[3] Patent: US2010/249158, 2010, A1. Location in patent: Page/Page column 16
[4] Patent: EP1810969, 2007, A1. Location in patent: Page/Page column 58 |
|
|