3-(Bromomethyl)-1-methyl-1H-pyrazole - ≥95% , CAS No.102846-13-9

CAS: 102846-13-9 Cat. No.: B586192 Molecular Weight: 175.03

GRADE & PURITY ≥95%

Synonyms

DTXSID50543538 | AKOS006293640 | 3-(Bromomethyl)-1-methyl-1H-pyrazole | CEA84613 | A896691 | SCHEMBL1279845 | SY024827 | BS-49984 | MYHUFJLABUEBLV-UHFFFAOYSA-N | EN300-190964 | AB27867 | MFCD06738775 | 1H-Pyrazole, 3-(bromomethyl)-1-methyl- | 3-(BROMOMETH

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID50543538 | AKOS006293640 | 3-(Bromomethyl)-1-methyl-1H-pyrazole | CEA84613 | A896691 | SCHEMBL1279845 | SY024827 | BS-49984 | MYHUFJLABUEBLV-UHFFFAOYSA-N | EN300-190964 | AB27867 | MFCD06738775 | 1H-Pyrazole, 3-(bromomethyl)-1-methyl- | 3-(BROMOMETH

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: CN1C=CC(=N1)CBr
• IUPAC Name: 3-(bromomethyl)-1-methylpyrazole
• InChIKey: MYHUFJLABUEBLV-UHFFFAOYSA-N
• INCHI: 1S/C5H7BrN2/c1-8-3-2-5(4-6)7-8/h2-3H,4H2,1H3
• Isomeric SMILES: CN1C=CC(=N1)CBr
• Molecular Weight: 175.03
• Reaxy-Rn: 6382072
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6382072&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: Pyrazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Pyrazole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazoles. These are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
• 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: 175.030 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 173.979 Da
• Monoisotopic Mass: 173.979 Da
• Topological Polar Surface Area: 17.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 76.800
• 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