3-(3-Bromophenyl)propionic acid - ≥97% , CAS No.42287-90-1

CAS: 42287-90-1 Cat. No.: W135520 Fórmula: BrC₆H₄CH₂CH₂CO₂H Peso molecular: 229.07 Número CE: 628-064-0 PubChem CID: 2063862

GRADE & PURITY ≥97%

Synonyms

DTXSID70366367 | SCHEMBL6586 | 3-(3-Bromophenyl)propionic acid, 96% | EN300-06752 | MFCD01310792 | DWKWMFSWLCIMKI-UHFFFAOYSA- | A25102 | 3-(3-bromophenyl)propanoic Acid | 3-Bromobenzenepropanoic acid | AE-562/43460517 | AKOS002528296 | SY013761 | 3-(3-Bro

Storage

Room temperature

Shipped In

Normal

Visão geral

It is used in the synthesis and characterization of monoisomeric 1,8,15,22-substituted (A3B and A2B2) phthalocyanines and phthalocyanine-fullerene dyads.

Specifications

Sinónimos

DTXSID70366367 | SCHEMBL6586 | 3-(3-Bromophenyl)propionic acid, 96% | EN300-06752 | MFCD01310792 | DWKWMFSWLCIMKI-UHFFFAOYSA- | A25102 | 3-(3-bromophenyl)propanoic Acid | 3-Bromobenzenepropanoic acid | AE-562/43460517 | AKOS002528296 | SY013761 | 3-(3-Bro

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

• Pubchem Sid: 488192056
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192056
• Sorrisos canónicos: C1=CC(=CC(=C1)Br)CCC(=O)O
• IUPAC Name: 3-(3-bromophenyl)propanoic acid
• InChIKey: DWKWMFSWLCIMKI-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)
• SMILES isoméricas: C1=CC(=CC(=C1)Br)CCC(=O)O
• WGK Alemanha: 3
• PubChem CID: 2063862
• Peso molecular: 229.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Bromobenzenes Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Bromobenzene - Halobenzene - Benzenoid - Aryl bromide - Monocyclic benzene moiety - Aryl halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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

Propriedades químicas e físicas

• Solubilidade: Insoluble in water.
• Ponto de fusão (°C): 72-76°C
• Peso molecular: 229.070 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 227.979 Da
• Monoisotopic Mass: 227.979 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• 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