5-Bromo-2-methoxybenzyl 2-thiophenecarboxylate , CAS No.329079-19-8

CAS: 329079-19-8 Cat. No.: B1233566 Peso molecular: 327.2 PubChem CID: 670618

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)Br)COC(=O)C2=CC=CS2
• IUPAC Name: (5-bromo-2-methoxyphenyl)methyl thiophene-2-carboxylate
• InChIKey: TYOHOPFYJPIICI-UHFFFAOYSA-N
• INCHI: 1S/C13H11BrO3S/c1-16-11-5-4-10(14)7-9(11)8-17-13(15)12-3-2-6-18-12/h2-7H,8H2,1H3
• Isómeros SMILES: COC1=C(C=C(C=C1)Br)COC(=O)C2=CC=CS2
• PubChem CID: 670618
• Peso molecular: 327.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Thiophene carboxylic acids and derivatives Phenoxy compounds Methoxybenzenes Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Phenoxy compound - Anisole - Methoxybenzene - Thiophene carboxylic acid or derivatives - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Heteroaromatic compound - Thiophene - Carboxylic acid ester - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organobromide - Organooxygen compound - Organic oxygen compound - Organic oxide - Organohalogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

Propiedades químicas y físicas

• Peso molecular: 327.200 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 325.961 Da
• Monoisotopic Mass: 325.961 Da
• Topological Polar Surface Area: 63.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 287.000
• 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