5-Bromo-1-(4-methoxybenzyl)pyrrole-2-carbaldehyde - ≥95% , CAS No.1133116-27-4

CAS: 1133116-27-4 Cat. No.: B179530 Peso molecular: 294.1 PubChem CID: 46739400

GRADE & PURITY ≥95%

Synonyms

SB62373 | A894400 | 5-BROMO-1-(4-METHOXYBENZYL)PYRROLE-2-CARBALDEHYDE | 5-BROMO-1-(4-METHOXYBENZYL)PYRROLE-2-CARBALDEHYDE;5-BroMo-1-(4-Methoxybenzyl)-1H-pyrrole-2-carbaldehyde | 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde | AKOS015835610 | 5

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

SB62373 | A894400 | 5-BROMO-1-(4-METHOXYBENZYL)PYRROLE-2-CARBALDEHYDE | 5-BROMO-1-(4-METHOXYBENZYL)PYRROLE-2-CARBALDEHYDE;5-BroMo-1-(4-Methoxybenzyl)-1H-pyrrole-2-carbaldehyde | 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde | AKOS015835610 | 5

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)CN2C(=CC=C2Br)C=O
• IUPAC Name: 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde
• InChIKey: VVFQWAQBFJMECR-UHFFFAOYSA-N
• INCHI: 1S/C13H12BrNO2/c1-17-12-5-2-10(3-6-12)8-15-11(9-16)4-7-13(15)14/h2-7,9H,8H2,1H3
• Isómeros SMILES: COC1=CC=C(C=C1)CN2C(=CC=C2Br)C=O
• PubChem CID: 46739400
• Peso molecular: 294.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Aryl-aldehydes Alkyl aryl ethers Substituted pyrroles Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Aryl-aldehyde - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Ether - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene 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

Propiedades químicas y físicas

• Peso molecular: 294.140 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 293.005 Da
• Monoisotopic Mass: 293.005 Da
• Topological Polar Surface Area: 31.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 254.000
• 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