Ethyl 4-bromo-1,3-thiazole-2-carboxylate - ≥97% , CAS No.959755-96-5

CAS: 959755-96-5 Cat. No.: E178561 Summenformel: C₆H₆BrNO₂S Molekulargewicht: 236.08

GRADE & PURITY ≥97%

Synonyms

DTXSID40677795 | ethyl4-bromothiazole-2-carboxylate | PB13326 | SCHEMBL1476131 | CFRQYWHXWNRQAP-UHFFFAOYSA-N | 4-Bromothiazole-2-carboxylic acid ethyl ester | ethyl 4-bromo-1,3-thiazole-2-carboxylate | AKOS015834963 | FT-0682305 | GS-6194 | MFCD11044971 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

DTXSID40677795 | ethyl4-bromothiazole-2-carboxylate | PB13326 | SCHEMBL1476131 | CFRQYWHXWNRQAP-UHFFFAOYSA-N | 4-Bromothiazole-2-carboxylic acid ethyl ester | ethyl 4-bromo-1,3-thiazole-2-carboxylate | AKOS015834963 | FT-0682305 | GS-6194 | MFCD11044971 |

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 528760517
• Kanonisches Lächeln: CCOC(=O)C1=NC(=CS1)Br
• IUPAC Name: ethyl 4-bromo-1,3-thiazole-2-carboxylate
• InChIKey: CFRQYWHXWNRQAP-UHFFFAOYSA-N
• INCHI: 1S/C6H6BrNO2S/c1-2-10-6(9)5-8-4(7)3-11-5/h3H,2H2,1H3
• Isomere SMILES: CCOC(=O)C1=NC(=CS1)Br
• Molekulargewicht: 236.08
• Reaxy-Rn: 15601690
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15601690&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolecarboxylic acids and derivatives
• Alternative Parents: 2,4-disubstituted thiazoles Aryl bromides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiazolecarboxylic acid or derivatives - 2,4-disubstituted 1,3-thiazole - Aryl bromide - Aryl halide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 236.090 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 234.93 Da
• Monoisotopic Mass: 234.93 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 156.000
• 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