Methyl 6-(trifluoromethyl)nicotinate - ≥97% , CAS No.221313-10-6

CAS: 221313-10-6 Cat. No.: M137114 Peso molecular: 205.14 Número EC: 671-247-5

GRADE & PURITY ≥97%

Synonyms

METHYL6-(TRIFLUOROMETHYL)NICOTINATE | O11962 | A815955 | 6-(TRIFLUOROMETHYL)NICOTINIC ACID METHYL ESTER | SY007338 | MFCD03001346 | J-522521 | METHYL 2-(TRIFLUOROMETHYL)-5-PYRIDINECARBOXYLATE | AC-29136 | Methyl 6-trifluoromethylnicotinate | methyl 6-(tri

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

METHYL6-(TRIFLUOROMETHYL)NICOTINATE | O11962 | A815955 | 6-(TRIFLUOROMETHYL)NICOTINIC ACID METHYL ESTER | SY007338 | MFCD03001346 | J-522521 | METHYL 2-(TRIFLUOROMETHYL)-5-PYRIDINECARBOXYLATE | AC-29136 | Methyl 6-trifluoromethylnicotinate | methyl 6-(tri

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488193653
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193653
• Sonrisas canónicas: COC(=O)C1=CN=C(C=C1)C(F)(F)F
• IUPAC Name: methyl 6-(trifluoromethyl)pyridine-3-carboxylate
• InChIKey: NEATXKNYTRXHQL-UHFFFAOYSA-N
• INCHI: 1S/C8H6F3NO2/c1-14-7(13)5-2-3-6(12-4-5)8(9,10)11/h2-4H,1H3
• Isómeros SMILES: COC(=O)C1=CN=C(C=C1)C(F)(F)F
• Peso molecular: 205.14
• Reaxy-Rn: 9479287
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9479287&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Alkyl halide - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Solubilidad: Soluble in acetone. Insoluble in water.
• Punto de fusión (°C): 54-56℃
• Peso molecular: 205.130 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 205.035 Da
• Monoisotopic Mass: 205.035 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 217.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1