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3-Pyridinecarboxylicacid, 5-bromo-6-chloro- (29241-62-1)

Identification
Name:3-Pyridinecarboxylicacid, 5-bromo-6-chloro-
Synonyms:Nicotinicacid, 5-bromo-6-chloro- (8CI);NSC 142311;
CAS:29241-62-1
Molecular Formula: C6H3BrClNO2
Molecular Weight: 236.45
InChI: InChI=1/C6H3BrClNO2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H,10,11)/p-1
Molecular Structure: (C6H3BrClNO2) Nicotinicacid, 5-bromo-6-chloro- (8CI);NSC 142311;
Properties
Melting Point: 166-168°C
Flash Point: 370 °C at 760 mmHg
Boiling Point: 370 °C at 760 mmHg
Density:1.917 g/cm3
Appearance:White Solid
Specification:

The 5-Bromo-6-chloronicotinic acid, with its cas register number 29241-62-1, has other names as 5-bromo-6-chloronicotinic acid; 5-bromo-6-chloropyridine-3-carboxylic acid; 5-bromo-6-chloronicotinic acid 97%; 5-bromo-6-chloronicotinic acid ,97%; 5-bromo-6-chloro-3-pyridinecarboxylicacid.

The physical properties of this chemical are as followings: (1)ACD/LogP: 1.96; (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; (10)Index of Refraction: 1.629; (11)Molar Refractivity: 43.85 cm3; (12)Molar Volume: 123.3 cm3; (13)Polarizability: 17.38 ×10-24 cm3; (14)Surface Tension: 64.8 dyne/cm; (15)Density: 1.917 g/cm3; (16)Flash Point: 177.5 °C; (17)Enthalpy of Vaporization: 65.07 kJ/mol; (18)Boiling Point: 370 °C at 760 mmHg; (19)Vapour Pressure: 3.98E-06 mmHg at 25°C.

This is a kind of white solid. Being a kind of irritant chemical, it may cause inflammation to the skin or other mucous membranes. Therefore, you should be cautious while dealing with it. You had better wear suitable protective clothing and gloves, and it will be harmful if swallowed. If any accident, go to seek for medical treatment immediately. When store it, it should be kept in the room temperature.

5-Bromo-6-chloronicotinic acid has been used in pharmaceutics and can be used for API intermediate. Its product categories are various, including acids and derivatives; heterocycles; pharmacetical; carboxylic acids; pyridines; API intermediates; pyridine; carboxylic acids; While its raw materials are phosphorus oxychloride, bromine, sodium metabisulfite, quinoline, 2-hydroxy-5-pyridinecarboxylic acid.

In addition, you could obtain the molecular structure by converting the following datas:
SMILES:Brc1cc(C(=O)O)cnc1Cl
InChI:InChI=1/C6H3BrClNO2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H,10,11)
InChIKey:DXEUARPQHJXMII-UHFFFAOYAI

Flash Point: 370 °C at 760 mmHg
Safety Data