5-methyl-2-(1H-pyrazol-1-yl)benzaldehyde - ≥95% , CAS No.956723-07-2

CAS: 956723-07-2 Cat. No.: M340077 Molecular Weight: 186.22

GRADE & PURITY ≥95%

Synonyms

5-methyl-2-(1H-pyrazol-1-yl)benzaldehyde | AKOS000303198 | DTXSID60649893 | LS-03798 | MFCD09054722 | 5-Methyl-2-(1H-pyrazol-1-yl)benzaldehyde, AldrichCPR | FT-0745846 | SCHEMBL3127051 | STK727295 | 5-methyl-2-pyrazol-1-ylbenzaldehyde | 5-Methyl-2-pyrazol

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

5-methyl-2-(1H-pyrazol-1-yl)benzaldehyde | AKOS000303198 | DTXSID60649893 | LS-03798 | MFCD09054722 | 5-Methyl-2-(1H-pyrazol-1-yl)benzaldehyde, AldrichCPR | FT-0745846 | SCHEMBL3127051 | STK727295 | 5-methyl-2-pyrazol-1-ylbenzaldehyde | 5-Methyl-2-pyrazol

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488200795
• Canonical Smiles: CC1=CC(=C(C=C1)N2C=CC=N2)C=O
• IUPAC Name: 5-methyl-2-pyrazol-1-ylbenzaldehyde
• InChIKey: LUDLYOVAMFPRFA-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2O/c1-9-3-4-11(10(7-9)8-14)13-6-2-5-12-13/h2-8H,1H3
• Isomeric SMILES: CC1=CC(=C(C=C1)N2C=CC=N2)C=O
• Molecular Weight: 186.22
• Reaxy-Rn: 43768306
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=43768306&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzoyl derivatives Benzaldehydes Toluenes Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzaldehyde - Benzoyl - Toluene - Aryl-aldehyde - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Heteroaromatic compound - Azacycle - Aldehyde - 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

Chemical and Physical Properties

• Molecular Weight: 186.210 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 186.079 Da
• Monoisotopic Mass: 186.079 Da
• Topological Polar Surface Area: 34.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 207.000
• 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