Methyl 4-bromo-1-methyl-1H-pyrazole-3-carboxylate - ≥97% , CAS No.211738-66-8

CAS: 211738-66-8 Cat. No.: M588104 Molecular Weight: 219.04 EC Number: 675-322-3

GRADE & PURITY ≥97%

Synonyms

SY064080 | FS-1837 | AMY12036 | SCHEMBL9948309 | Methyl 4-bromo-1-methyl-pyrazole-3-carboxylate | methyl 4-bromo-1-methylpyrazole-3-carboxylate | 4-bromo-1-methyl-1h-pyrazole-3-carboxylic acidmethyl ester | BCP27151 | 1,1-Diphenylethylcyanide | 4-bromo-1-

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

SY064080 | FS-1837 | AMY12036 | SCHEMBL9948309 | Methyl 4-bromo-1-methyl-pyrazole-3-carboxylate | methyl 4-bromo-1-methylpyrazole-3-carboxylate | 4-bromo-1-methyl-1h-pyrazole-3-carboxylic acidmethyl ester | BCP27151 | 1, 1-Diphenylethylcyanide | 4-bromo-1-

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C=C(C(=N1)C(=O)OC)Br
• IUPAC Name: methyl 4-bromo-1-methylpyrazole-3-carboxylate
• InChIKey: PFKHXPUGZRGBPX-UHFFFAOYSA-N
• INCHI: 1S/C6H7BrN2O2/c1-9-3-4(7)5(8-9)6(10)11-2/h3H,1-2H3
• Isomeric SMILES: CN1C=C(C(=N1)C(=O)OC)Br
• Alternate CAS: 211738-66-8
• Molecular Weight: 219.04
• Reaxy-Rn: 22622339
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22622339&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: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Aryl bromides Vinylogous halides Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Aryl bromide - Aryl halide - Methyl ester - Vinylogous halide - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid 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: 219.040 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 217.969 Da
• Monoisotopic Mass: 217.969 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 165.000
• 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