3-(4-Chlorophenyl)picolinic acid - ≥96% , CAS No.1226215-87-7

CAS: 1226215-87-7 Cat. No.: C1348670 분자식: C₁₂H₈ClNO₂ 분자량: 233.65 PubChem CID: 52983922

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥96%

보관 조건

Room temperature

배송

Normal

순수함

≥96%

이름과 식별자

정식 스마일

C1=CC(=C(N=C1)C(=O)O)C2=CC=C(C=C2)Cl

IUPAC Name

3-(4-chlorophenyl)pyridine-2-carboxylic acid

InChIKey

MAPRHKIAJXCOOQ-UHFFFAOYSA-N

INCHI

1S/C12H8ClNO2/c13-9-5-3-8(4-6-9)10-2-1-7-14-11(10)12(15)16/h1-7H,(H,15,16)

이성체 SMILES

C1=CC(=C(N=C1)C(=O)O)C2=CC=C(C=C2)Cl

PubChem CID

52983922

분자량

233.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Pyridinecarboxylic acids Chlorobenzenes Aryl chlorides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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

화학 및 물리적 특성

• 분자량: 233.650 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 233.024 Da
• Monoisotopic Mass: 233.024 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 251.000
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1226215-87-7, the molecular formula is C12H8ClNO2, and the molecular weight is 233.65 g/mol. InChIKey MAPRHKIAJXCOOQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.