ChemicalBook--->CAS DataBase List--->79562-49-5

79562-49-5

79562-49-5 Structure

79562-49-5 Structure
IdentificationBack Directory
[Name]

1,3-difluoro-2-methyl-4-nitrobenzene
[CAS]

79562-49-5
[Synonyms]

2,6-Difluoro-3-nitrotoluene
2,6-Difluoro-3-nitrotoluene,98%
1,3-difluoro-2-methyl-4-nitrobenzene
Benzene, 1,3-difluoro-2-methyl-4-nitro-
[Molecular Formula]

C7H5F2NO2
[MDL Number]

MFCD11519030
[MOL File]

79562-49-5.mol
[Molecular Weight]

173.117
Chemical PropertiesBack Directory
[Boiling point ]

237.2±35.0 °C(Predicted)
[density ]

1.374±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

Solid
[Appearance]

White to off-white Solid
[Water Solubility ]

Slightly soluble in water.
[InChI]

InChI=1S/C7H5F2NO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,1H3
[InChIKey]

AVWNNVJXXMKAPB-UHFFFAOYSA-N
[SMILES]

C1(F)=CC=C([N+]([O-])=O)C(F)=C1C
Safety DataBack Directory
[Symbol(GHS) ]

Skull and Crossbones (GHS06)
GHS06
[Signal word ]

Danger
[Hazard statements ]

H302-H312-H315-H319-H331-H335
[Precautionary statements ]

P261-P280-P304+P340-P305+P351+P338-P405-P501a
[RIDADR ]

UN2811
[HazardClass ]

6.1
[HS Code ]

2902900000
Hazard InformationBack Directory
[Uses]

2,6-Difluoro-3-nitrotoluene used as a intermediate in organic synthesis, pharmaceutical and chemical research.
[Synthesis]

2,6-Difluorotoluene

443-84-5

1,3-difluoro-2-methyl-4-nitrobenzene

79562-49-5

Example A36: 65% HNO3 (11.4 g, 0.12 mol) was slowly added dropwise to a solution of 1,3-difluoro-2-methylbenzene (15 g, 0.12 mol) dissolved in H2SO4 (100 mL) at -10°C. The reaction mixture was stirred continuously at this temperature for 30 minutes. Upon completion of the reaction, the mixture was carefully poured into ice water and subsequently extracted with EtOAc (3 x 200 mL). The combined organic phases were washed with saturated brine, dried over anhydrous Na2SO4 and concentrated under reduced pressure to afford the target product 1,3-difluoro-2-methyl-4-nitrobenzene (16 g, 78% yield). The structure of the product was confirmed by 1H NMR (400 MHz, CDCl3): δ 7.80 (m, 1H), 6.8-7.1 (m, 1H), 2.30 (s, 3H).

[References]

[1] Chemical and Pharmaceutical Bulletin, 1982, vol. 30, # 10, p. 3530 - 3543
[2] Patent: US2008/90856, 2008, A1. Location in patent: Page/Page column 40
[3] Patent: WO2010/51373, 2010, A1. Location in patent: Page/Page column 64
[4] Patent: WO2013/36232, 2013, A2. Location in patent: Paragraph 00273
[5] Patent: US2014/315917, 2014, A1. Location in patent: Paragraph 0506
Spectrum DetailBack Directory
[Spectrum Detail]

1,3-difluoro-2-methyl-4-nitrobenzene(79562-49-5)1HNMR
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