[ CAS No. 112857-68-8 ]

{[proInfo.proName]}
Cat. No.: {[proInfo.prAm]}
2D
Chemical Structure| 112857-68-8
Chemical Structure| 112857-68-8
Structure of 112857-68-8

Quality Control of [ 112857-68-8 ]

Purity: {[proInfo.showProBatch.pb_purity]}

Related Doc. of [ 112857-68-8 ]

SDS

Product Details of [ 112857-68-8 ]

CAS No. :112857-68-8MDL No. :MFCD03265223
Formula :C8H6F2O2Boiling Point :253.1°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :172.13Pubchem ID :13986837
Synonyms :

Computed Properties of [ 112857-68-8 ]

TPSA : 37.3 H-Bond Acceptor Count : 4
XLogP3 : 2 H-Bond Donor Count : 1
SP3 : 0.13 Rotatable Bond Count : 1

Safety of [ 112857-68-8 ]

Signal Word:WarningClassN/A
Precautionary Statements:P261-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 112857-68-8 ]

  • Upstream synthesis route of [ 112857-68-8 ]
  • Downstream synthetic route of [ 112857-68-8 ]

[ 112857-68-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 74-88-4 ]
  • [ 1583-58-0 ]
  • [ 112857-68-8 ]
YieldReaction ConditionsOperation in experiment
70%
Stage #1: With n-butyllithium; diisopropylamine In tetrahydrofuran at -78℃;
Stage #2: at -78 - 25℃;
Stage #3: With water; ammonium chloride In tetrahydrofuran
To a stirred solution of diisopropylamine (1.7 g, 16.4 mmol) in THF 2.6 M solution of n-BuLi (1.1 g, 16.4 mmol) was added at -30°C and the mixture was stirred for an hour at the same temperature. To this mixture a solution of 2,4-difluorobenzoic acid (1.0 g, 6.3 mmol) in THF was added slowly at -78°C, followed by methyl iodide (2.2 g, 15.7 mmol) and it was stirred for another 2 h at the same temperature and allowed to attain the room temperature. The reaction mixture was treated with saturated aqueous NH4Cl solution and the aqueous layer extracted with ethylacetate (3 x 25 mL). The organic phases were combined and dried over anhydrous sodium sulfate. After removal of solvent, the residue was purified over a silica gel flash column using a gradient of ethyl acetate in pet. ether to give product as a white solid. Yield: 0.77 g (70percent) MS (ES) MH+: 172 for C8H6F2O2 1H NMR (400 MHz, CDCl3) δ: 2.2 (s, 3H), 7.0 (m, 1H), 7.9 (m, 1H).
Reference: [1] Patent: WO2010/43893, 2010, A1. Location in patent: Page/Page column 99-100
  • 2
  • [ 221220-97-9 ]
  • [ 112857-68-8 ]
Reference: [1] Patent: US6329391, 2001, B1
  • 3
  • [ 221220-97-9 ]
  • [ 124-38-9 ]
  • [ 112857-68-8 ]
Reference: [1] Patent: US2005/54733, 2005, A1. Location in patent: Page/Page column 4; 5
  • 4
  • [ 109-72-8 ]
  • [ 201849-13-0 ]
  • [ 124-38-9 ]
  • [ 112857-68-8 ]
Reference: [1] Patent: US6348624, 2002, B1. Location in patent: Page column 11
Related Products
Historical Records

Related Functional Groups of
[ 112857-68-8 ]

Aryls

Chemical Structure| 367954-99-2

[ 367954-99-2 ]

2,4-Difluoro-5-methylbenzoic acid

Similarity: 1.00

Chemical Structure| 385-00-2

[ 385-00-2 ]

2,6-Difluorobenzoic acid

Similarity: 0.96

Chemical Structure| 28314-80-9

[ 28314-80-9 ]

2,4,6-Trifluorobenzoic acid

Similarity: 0.96

Chemical Structure| 6185-28-0

[ 6185-28-0 ]

Sodium 2,6-difluorobenzoate

Similarity: 0.94

Chemical Structure| 1201597-23-0

[ 1201597-23-0 ]

2,6-Difluoro-4-methylbenzoic acid

Similarity: 0.94

Fluorinated Building Blocks

Chemical Structure| 367954-99-2

[ 367954-99-2 ]

2,4-Difluoro-5-methylbenzoic acid

Similarity: 1.00

Chemical Structure| 385-00-2

[ 385-00-2 ]

2,6-Difluorobenzoic acid

Similarity: 0.96

Chemical Structure| 28314-80-9

[ 28314-80-9 ]

2,4,6-Trifluorobenzoic acid

Similarity: 0.96

Chemical Structure| 6185-28-0

[ 6185-28-0 ]

Sodium 2,6-difluorobenzoate

Similarity: 0.94

Chemical Structure| 1201597-23-0

[ 1201597-23-0 ]

2,6-Difluoro-4-methylbenzoic acid

Similarity: 0.94

Carboxylic Acids

Chemical Structure| 367954-99-2

[ 367954-99-2 ]

2,4-Difluoro-5-methylbenzoic acid

Similarity: 1.00

Chemical Structure| 385-00-2

[ 385-00-2 ]

2,6-Difluorobenzoic acid

Similarity: 0.96

Chemical Structure| 28314-80-9

[ 28314-80-9 ]

2,4,6-Trifluorobenzoic acid

Similarity: 0.96

Chemical Structure| 1201597-23-0

[ 1201597-23-0 ]

2,6-Difluoro-4-methylbenzoic acid

Similarity: 0.94

Chemical Structure| 1583-65-9

[ 1583-65-9 ]

2-Fluoroisophthalic acid

Similarity: 0.94