1-(4-(Bromomethyl)phenyl)-1H-pyrazole - ≥95% , CAS No.368869-85-6

CAS: 368869-85-6 Cat. No.: P700901 Molecular Weight: 237.10 PubChem CID: 2776479

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CN(N=C1)C2=CC=C(C=C2)CBr
• IUPAC Name: 1-[4-(bromomethyl)phenyl]pyrazole
• InChIKey: PHNRBSHOFSWNII-UHFFFAOYSA-N
• INCHI: 1S/C10H9BrN2/c11-8-9-2-4-10(5-3-9)13-7-1-6-12-13/h1-7H,8H2
• Isomeric SMILES: C1=CN(N=C1)C2=CC=C(C=C2)CBr
• PubChem CID: 2776479
• Molecular Weight: 237.10

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: Benzyl bromides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzyl bromide - Benzyl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Alkyl bromide - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Alkyl halide - 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

• Sensitivity: Moisture sensitive.
• Melt Point(°C): 77-83°C
• Molecular Weight: 237.100 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 235.995 Da
• Monoisotopic Mass: 235.995 Da
• Topological Polar Surface Area: 17.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 155.000
• 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