ácido 2-metil-2-fenoxipropanóico - ≥98% , CAS No.943-45-3

CAS: 943-45-3 Cat. No.: M195980 Fórmula: C₁₀H₁₂O₃ Peso molecular: 180.20 Número CE: 213-402-8

GRADE & PURITY ≥98%

Synonyms

BBL013594 | Phenoxyisobutyric acid | DS-18568 | 2-Methyl-2-phenoxypropionic acid | Q27264212 | 2-Phenoxy-2,2-dimethyl acetic acid | FT-0678477 | 1-phenyl-5H-pyrazolo[3,4-d]pyrimidin-4-one | EINECS 213-402-8 | fibric acid | NSC34010 | NSC-34010 | 4-[(hydro

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

BBL013594 | Phenoxyisobutyric acid | DS-18568 | 2-Methyl-2-phenoxypropionic acid | Q27264212 | 2-Phenoxy-2,2-dimethyl acetic acid | FT-0678477 | 1-phenyl-5H-pyrazolo[3,4-d]pyrimidin-4-one | EINECS 213-402-8 | fibric acid | NSC34010 | NSC-34010 | 4-[(hydro

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Temperatura ambiente

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: CC(C)(C(=O)O)OC1=CC=CC=C1
• IUPAC Name: 2-methyl-2-phenoxypropanoic acid
• InChIKey: ILPUOPPYSQEBNJ-UHFFFAOYSA-N
• INCHI: 1S/C10H12O3/c1-10(2,9(11)12)13-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12)
• SMILES isoméricas: CC(C)(C(=O)O)OC1=CC=CC=C1
• Peso molecular: 180.20
• Reaxy-Rn: 1947985
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1947985&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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: Soluble in Methanol
• Ponto de fusão (°C): 100 °C
• Peso molecular: 180.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 181.000
• 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