Basic information
- Name:
3-Pyridinecarboxylicacid, 2-chloro-6-(trifluoromethyl)-
- Superlist Name:
- 2-Chloro-6-trifluoromethylnicotinic acid
- CAS No.:
280566-45-2
- Molecular Structure:
- Formula:
- C7H3ClF3NO2
- Molecular Weight:
- 225.55
- Synonyms:
- 2-Chloro-6-(trifluoromethyl)nicotinicacid;2-Chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;
- Density:
- 1.603 g/cm3
- Melting Point:
- 120 ºC
- Boiling Point:
- 271.3 ºC at 760 mmHg
- Flash Point:
- 117.9 ºC
- Appearance:
- White crystalline powder
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36/37/39 Details
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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)
