Product Name

  • Name

    6-(2,2,2-TRIFLUOROETHOXY)NICOTINIC ACID

  • EINECS 639-384-5
  • CAS No. 175204-90-7
  • Article Data2
  • CAS DataBase
  • Density 1.453 g/cm3
  • Solubility
  • Melting Point 174 °C
  • Formula C8H6F3NO3
  • Boiling Point 274.7 °C at 760 mmHg
  • Molecular Weight 221.136
  • Flash Point 120 °C
  • Transport Information
  • Appearance
  • Safety 22-26-36/37/39
  • Risk Codes 22-36/37/38
  • Molecular Structure Molecular Structure of 175204-90-7 (6-(2,2,2-TRIFLUOROETHOXY)NICOTINIC ACID)
  • Hazard Symbols IrritantXi
  • Synonyms 6-(2,2,2-Trifluoroethoxy)nicotinicacid;
  • PSA 59.42000
  • LogP 1.72090

3-Pyridinecarboxylicacid, 6-(2,2,2-trifluoroethoxy)- Specification

The 3-Pyridinecarboxylicacid, 6-(2,2,2-trifluoroethoxy)- is an organic compound with the formula C8H6F3NO3. The IUPAC name of this chemical is 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid. With the CAS registry number 175204-90-7, it is also named as 6-(2,2,2-trifluoroethoxy)nicotinic acid. The product's categories are Carboxylic Acids; Pyridines. In addition, the molecular weight is 221.13. 

The other characteristics of 3-Pyridinecarboxylicacid, 6-(2,2,2-trifluoroethoxy)- can be summarized as: (1)ACD/LogP: 1.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.05; (4)ACD/LogD (pH 7.4): -1.21; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.05; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 48.42 Å2; (13)Index of Refraction: 1.477; (14)Molar Refractivity: 43.04 cm3; (15)Molar Volume: 152 cm3; (16)Polarizability: 17.06×10-24 cm3; (17)Surface Tension: 40.4 dyne/cm; (18)Density: 1.453 g/cm3; (19)Flash Point: 120 °C; (20)Enthalpy of Vaporization: 54.21 kJ/mol; (21)Boiling Point: 274.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00257 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. So people should not breathe dust. 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:FC(F)(F)COc1ncc(cc1)C(=O)O
2. InChI:InChI=1/C8H6F3NO3/c9-8(10,11)4-15-6-2-1-5(3-12-6)7(13)14/h1-3H,4H2,(H,13,14) 
3. InChIKey:GZOOLXWQKURRPU-UHFFFAOYAP
4. Std. InChI:InChI=1S/C8H6F3NO3/c9-8(10,11)4-15-6-2-1-5(3-12-6)7(13)14/h1-3H,4H2,(H,13,14)
5. Std. InChIKey:GZOOLXWQKURRPU-UHFFFAOYSA-N

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