CAS No.13959-02-9,3-Bromoisonicotinic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13959-02-9
Name:	3-Bromoisonicotinic acid
Article Data:	16

Formula:	C₆H₄BrNO₂
Molecular Weight:	202.007
Synonyms:	Isonicotinicacid, 3-bromo- (7CI,8CI);3-Bromo-4-pyridinecarboxylic acid;
EINECS:	-0
Density:	1.813 g/cm³
Melting Point:	237-238 °C
Boiling Point:	403.1 at 760 mmHg
Flash Point:	197.6 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	50.19000
LogP:	1.54230

Synthetic route

: 55-22-1
pyridine-4-carboxylic acid

: 13959-02-9
3-bromoisonicotinic acid

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With hydrogenchloride for 15h; Heating;

: 3034-31-9
N-phenylisonicotinamide

: 13959-02-9
3-bromoisonicotinic acid

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

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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