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Benzoic acid, 2-broMo-4-fluoro-, ethyl ester

Benzoic acid, 2-broMo-4-fluoro-, ethyl ester structure

CAS No:
651341-68-3
Formula:
C9H8BrFO2
Chemical Name:
Benzoic acid, 2-broMo-4-fluoro-, ethyl ester
Synonyms:
Benzoic acid, 2-broMo-4-fluoro-, ethyl ester
Categories:
Organic Chemistry > Organic Fluorine Compound

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Benzoic acid, 2-broMo-4-fluoro-, ethyl ester Basic Attributes

Molecular Weight：

247.062

Exact Mass：

245.96900

DSSTox ID：

DTXSID30621161

HScode：

2916399090

Characteristics

PSA：

26.3

XLogP3：

2.9

Density：

1.504g/cm3

Boiling Point：

258.859°C at 760 mmHg

Flash Point：

110.354ºC

Refractive Index：

1.525

Benzoic acid, 2-broMo-4-fluoro-, ethyl ester Use and Manufacturing

2-bromo-4-fluoro benzoic acid (2.37g, 10.82mmol) wasdissolved in ethanol (100 mL). To which was added thionyl chlorine (1.57mL, 21.64mmol) and stirred at reflux for 24 hours. After termination of the reaction, the reaction was cooled to room temperature. The reaction wasconcentrated under reduced pressure to remove the solvent. Washed with water and extracted with ethyl acetate. The organic layer was dried over anhydrous magnesium sulfate, filteredand concentrated. The resulting residue was purified by column chromatographyto produce the title compound (2.29g, 87percent).

Computed Properties

Molecular Weight:247.06
XLogP3:2.9
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:245.96917
Monoisotopic Mass:245.96917
Topological Polar Surface Area:26.3
Heavy Atom Count:13
Complexity:187
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Benzoic acid, 2-broMo-4-fluoro-, ethyl ester

CAS No.: 651341-68-3

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Guide of Benzoic acid, 2-broMo-4-fluoro-, ethyl ester

Basic Attributes
Characteristics
Use and Manufacturing
Computed Properties
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