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3-Bromoisonicotinic acid

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Name

3-Bromoisonicotinic acid

EINECS -0
CAS No. 13959-02-9 Density 1.813 g/cm3
PSA 50.19000 LogP 1.54230
Solubility N/A Melting Point 237-238 °C
Formula C6H4BrNO2 Boiling Point 403.1 at 760 mmHg
Molecular Weight 202.007 Flash Point 197.6 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 13959-02-9 (3-Bromoisonicotinic acid) Hazard Symbols IrritantXi
Synonyms

Isonicotinicacid, 3-bromo- (7CI,8CI);3-Bromo-4-pyridinecarboxylic acid;

Article Data 16

3-Bromoisonicotinic acid Synthetic route

55-22-1

pyridine-4-carboxylic acid

13959-02-9

3-bromoisonicotinic acid

Conditions
ConditionsYield
With bromine In methanol at 30 - 45℃; for 5h; Temperature;96.3%
3430-22-6

3-Bromo-4-methylpyridin

13959-02-9

3-bromoisonicotinic acid

Conditions
ConditionsYield
Stage #1: 3-Bromo-4-methylpyridin With Co0.27CuO3; water
Stage #2: With oxygen at 90℃;
90%
With potassium permanganate In water Heating / reflux;32%
With hydrogenchloride; potassium permanganate In water
626-55-1

3-Bromopyridine

124-38-9

carbon dioxide

13959-02-9

3-bromoisonicotinic acid

Conditions
ConditionsYield
Stage #1: 3-Bromopyridine With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere;
Stage #2: carbon dioxide In tetrahydrofuran at 20℃; Inert atmosphere;
10%
Stage #1: 3-Bromopyridine With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -60℃; for 0.5h; Cooling with acetone-dry ice;
Stage #2: carbon dioxide In tetrahydrofuran; hexane
Stage #1: 3-Bromopyridine With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -60℃; for 0.5h;
Stage #2: carbon dioxide In tetrahydrofuran; hexane at 20℃;
Stage #3: With hydrogenchloride In tert-butyl methyl ether; water pH=3;
71541-34-9

3-bromo-N-phenylpyridine-4-carboxamide

13959-02-9

3-bromoisonicotinic acid

Conditions
ConditionsYield
With hydrogenchloride for 15h; Heating;
3034-31-9

N-phenylisonicotinamide

13959-02-9

3-bromoisonicotinic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 1.) n-BuLi, 2.) 1,2-dibromoethane / 1.) THF, -78 deg C - 0.5 h, room temperature - 1 h, 2.) THF, -78 deg C - 1 h, room temperature - 2 h
2: aq. HCl / 15 h / Heating
View Scheme
626-55-1

3-Bromopyridine

13959-02-9

3-bromoisonicotinic acid

Conditions
ConditionsYield
Stage #1: With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -40℃; for 0.5h; Cooling with acetone-dry ice;
Stage #2: 3-Bromopyridine In tetrahydrofuran; hexane at -60℃; for 0.5h;
Stage #3: With hydrogenchloride In water for 1h; pH=3; Cooling with ice;
827614-64-2

2-aminopyridine-5-boronic acid pinacol ester

13959-02-9

3-bromoisonicotinic acid

6'-amino-[3,3'-bipyridine]-4-carboxylic acid

Conditions
ConditionsYield
With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate In 1,4-dioxane; water at 120℃; for 16h; Inert atmosphere;100%
13959-02-9

3-bromoisonicotinic acid

75927-49-0

pinacol vinylboronate

3-vinyl-4-picolinic acid

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In 1,4-dioxane; water at 100℃; Inert atmosphere;100%
13959-02-9

3-bromoisonicotinic acid

7579-20-6

3-Aminopyridine-4-carboxylic acid

Conditions
ConditionsYield
With ammonium hydroxide; copper(l) iodide at 100 - 105℃; for 8h; Time; Autoclave;95.2%
64-17-5

ethanol

13959-02-9

3-bromoisonicotinic acid

13959-01-8

ethyl 3-bromopyridine-4-carboxylate

Conditions
ConditionsYield
With sulfuric acid for 12h; Reflux;95%
With sulfuric acid for 12h; Reflux;88%
With sulfuric acid Reflux; Inert atmosphere;78%

3-Bromoisonicotinic acid Specification

The 3-Bromoisonicotinic acid is an organic compound with the formula C6H4BrNO2. The systematic name of this chemical is 3-bromopyridine-4-carboxylic acid. With the CAS registry number 13959-02-9, it is also named as 4-Pyridinecarboxylic acid, 3-bromo-. The product's categories are Blocks; Bromides; Carboxes; Pyridines; Pyridines, Pyrimidines, Purines and Pteredines; Picolinic Acid Series.

Physical properties about 3-Bromoisonicotinic acid are: (1)ACD/LogP: 1.05; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 39.19 Å2; (10)Index of Refraction: 1.616; (11)Molar Refractivity: 38.96 cm3; (12)Molar Volume: 111.3 cm3; (13)Polarizability: 15.44 10-24cm3; (14)Surface Tension: 63.2 dyne/cm; (15)Density: 1.813 g/cm3; (16)Flash Point: 197.6 °C; (17)Enthalpy of Vaporization: 69.01 kJ/mol; (18)Boiling Point: 403.1 °C at 760 mmHg; (19)Vapour Pressure: 3.19E-07 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccncc1Br
(2)InChI: InChI=1/C6H4BrNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
(3)InChIKey: AVXWWBFBRTXBRM-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C6H4BrNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
(5)Std. InChIKey: AVXWWBFBRTXBRM-UHFFFAOYSA-N

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