Name: 6-(2,2,2-TRIFLUOROETHOXY)NICOTINIC ACID
SKU: 175204-90-7

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Basic Information

Molecular Structure:
CAS No.:	175204-90-7
Name:	6-(2,2,2-TRIFLUOROETHOXY)NICOTINIC ACID
Article Data:	2

Formula:	C₈H₆F₃NO₃
Molecular Weight:	221.136
Synonyms:	6-(2,2,2-Trifluoroethoxy)nicotinicacid;
EINECS:	639-384-5
Density:	1.453 g/cm³
Melting Point:	174 °C
Boiling Point:	274.7 °C at 760 mmHg
Flash Point:	120 °C
Hazard Symbols:	Xi
Risk Codes:	22-36/37/38
Safety:	22-26-36/37/39
PSA:	59.42000
LogP:	1.72090

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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