tert-butyl 2-chloropyridine-4-carboxylate - ≥97% , CAS No.295349-62-1

CAS: 295349-62-1 Cat. No.: T176041 Molecular Weight: 213.66 EC Number: 830-598-6 PubChem CID: 2762480

GRADE & PURITY ≥97%

Synonyms

2-Chloropyridine-4-carboxylic acid tert-butyl ester | 2-Chloro-4-pyridinecarboxylic acid 1,1-dimethylethyl ester | AMY12194 | J-524441 | MFCD03411667 | Tert-butyl 2-chloropyridine-4-carboxylate | 2-Chloro-4-pyridinecarboxylic acid 1,1-dimethyl ethyl ester

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-Chloropyridine-4-carboxylic acid tert-butyl ester | 2-Chloro-4-pyridinecarboxylic acid 1, 1-dimethylethyl ester | AMY12194 | J-524441 | MFCD03411667 | Tert-butyl 2-chloropyridine-4-carboxylate | 2-Chloro-4-pyridinecarboxylic acid 1, 1-dimethyl ethyl ester

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488193286
• Canonical Smiles: CC(C)(C)OC(=O)C1=CC(=NC=C1)Cl
• IUPAC Name: tert-butyl 2-chloropyridine-4-carboxylate
• InChIKey: FPUSSPQEUANTGI-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClNO2/c1-10(2,3)14-9(13)7-4-5-12-8(11)6-7/h4-6H,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)C1=CC(=NC=C1)Cl
• PubChem CID: 2762480
• Molecular Weight: 213.66

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: 2-halopyridines Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - 2-halopyridine - Aryl chloride - Aryl halide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Boil Point(°C): 287.4°C at 760 mmHg
• Molecular Weight: 213.660 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 213.056 Da
• Monoisotopic Mass: 213.056 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 213.000
• 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