2-(1-Pyrazolyl)benzoic Acid - ≥97% , CAS No.55317-53-8

CAS: 55317-53-8 Cat. No.: D303969 Formule: C₁₀H₈N₂O₂ Poids moléculaire: 188.19 Numéro CE: 630-139-8

GRADE & PURITY ≥97%

Synonyms

2-(1H-pyrazol-1-yl)benzoic acid|55317-53-8|2-pyrazol-1-ylbenzoic Acid|2-(1-pyrazolyl)benzoic acid|2-(pyrazol-1-yl)benzoic acid|2-PYRAZOL-1-YL-BENZOIC ACID|MFCD03086184|2-(1-Pyrazolyl)benzoicAcid|BENZOIC ACID, 2-(1H-PYRAZOL-1-YL)-|SCHEMBL1339393|CHEMBL4550

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonymes

2-(1H-pyrazol-1-yl)benzoic acid | 55317-53-8 | 2-pyrazol-1-ylbenzoic Acid | 2-(1-pyrazolyl)benzoic acid | 2-(pyrazol-1-yl)benzoic acid | 2-PYRAZOL-1-YL-BENZOIC ACID | MFCD03086184 | 2-(1-Pyrazolyl)benzoicAcid | BENZOIC ACID, 2-(1H-PYRAZOL-1-YL)- | SCHEMBL1339393 | CHEMBL4550

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Sourires canoniques

C1=CC=C(C(=C1)C(=O)O)N2C=CC=N2

IUPAC Name

2-pyrazol-1-ylbenzoic acid

InChIKey

MHACZVWKWUMHRR-UHFFFAOYSA-N

INCHI

1S/C10H8N2O2/c13-10(14)8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H,(H,13,14)

Isomères SMILES

C1=CC=C(C(=C1)C(=O)O)N2C=CC=N2

Poids moléculaire

188.19

Reaxy-Rn

153185

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=153185&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzoic acids Benzoyl derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 188.180 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 188.059 Da
• Monoisotopic Mass: 188.059 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 220.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

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 55317-53-8, the molecular formula is C10H8N2O2, and the molecular weight is 188.19 g/mol. InChIKey MHACZVWKWUMHRR-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.