4-(4-Bromophenoxy)butanoic acid , CAS No.55580-07-9

CAS: 55580-07-9 Cat. No.: B170972 Fórmula: C₁₀H₁₁BrO₃ Peso molecular: 259.1 Número CE: 837-786-7

Synonyms

4-(4-bromophenoxy)butyric acid | 4-(4-Bromo-phenoxy)-butyric acid | A870153 | AB01324864-02 | Enamine_005238 | DTXSID70368361 | AKOS000200723 | DS-4078 | 4-(4-bromophenoxy)butanoicacid | HMS1408O02 | 4-(4-bromophenoxy)butanoic acid | Z56886468 | SCHEMBL18

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

4-(4-bromophenoxy)butyric acid | 4-(4-Bromo-phenoxy)-butyric acid | A870153 | AB01324864-02 | Enamine_005238 | DTXSID70368361 | AKOS000200723 | DS-4078 | 4-(4-bromophenoxy)butanoicacid | HMS1408O02 | 4-(4-bromophenoxy)butanoic acid | Z56886468 | SCHEMBL18

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

Sorrisos canónicos

C1=CC(=CC=C1OCCCC(=O)O)Br

IUPAC Name

4-(4-bromophenoxy)butanoic acid

InChIKey

CAYLTZLOXKEIFY-UHFFFAOYSA-N

INCHI

1S/C10H11BrO3/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)

SMILES isoméricas

C1=CC(=CC=C1OCCCC(=O)O)Br

Peso molecular

259.1

Reaxy-Rn

1960545

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1960545&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Bromobenzenes Alkyl aryl ethers Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Monocyclic benzene moiety - Aryl halide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

• Peso molecular: 259.100 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 257.989 Da
• Monoisotopic Mass: 257.989 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 176.000
• 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