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2-Chloro-6-trifluoromethylnicotinic acid

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Name

2-Chloro-6-trifluoromethylnicotinic acid

EINECS 631-076-9
CAS No. 280566-45-2 Density 1.603 g/cm3
PSA 50.19000 LogP 2.45200
Solubility N/A Melting Point 120 ºC
Formula C7H3ClF3NO2 Boiling Point 271.3 ºC at 760 mmHg
Molecular Weight 225.555 Flash Point 117.9 ºC
Transport Information N/A Appearance White crystalline powder
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 280566-45-2 (2-Chloro-6-trifluoromethylnicotinic acid) Hazard Symbols IrritantXi
Synonyms

2-Chloro-6-(trifluoromethyl)nicotinicacid;2-Chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;

Article Data 3

2-Chloro-6-trifluoromethylnicotinic acid Specification

The IUPAC name of 3-Pyridinecarboxylicacid, 2-chloro-6-(trifluoromethyl)- is 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid. With the CAS registry number 280566-45-2, it is also named as 2-Chloro-6-Trifluoromethyl Nicotinic Acid. The product's categories are pharmacetical; carboxylic acids; pyridines; heterocycle; pyridine; carboxylic acids. It is white crystalline powder which is insoluble in water. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of 3-Pyridinecarboxylicacid, 2-chloro-6-(trifluoromethyl)- can be summarized as: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.497; (11)Molar Refractivity: 41.149 cm3; (12)Molar Volume: 140.648 cm3; (13)Polarizability: 16.313×10-24 cm3; (14)Surface Tension: 41.335 dyne/cm; (15)Enthalpy of Vaporization: 53.825 kJ/mol; (16)Vapour Pressure: 0.003 mmHg at 25°C; (17)Rotatable Bond Count 1; (18)Exact Mass 224.980441; (19)MonoIsotopic Mass 224.980441; (20)Topological Polar Surface Area 50.2; (21)Heavy Atom Count 14; (22)Complexity 234.

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

People can use the following data to convert to the molecule structure.
1. SMILES:c1cc(nc(c1C(=O)O)Cl)C(F)(F)F
2. InChI:InChI=1/C7H3ClF3NO2/c8-5-3(6(13)14)1-2-4(12-5)7(9,10)11/h1-2H,(H,13,14)

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