2-Phenyl-2-propanol - ≥97% , CAS No.617-94-7

CAS: 617-94-7 Cat. No.: P107040 Fórmula: C₉H₁₂O Peso molecular: 136.19 Beilstein Registry Number: 1905012 Número CE: 210-539-5

GRADE & PURITY ≥97%

Synonyms

FT-0613314 | (1-hydroxy-1-methylethyl)benzene | 2-phenyl-propan-2-ol | 2-Phenylpropan-2-ol | Benzyl alcohol, .alpha.,.alpha.-dimethyl- | NSC 1261 | PS-4036 | NCGC00248623-01 | NSC1261 | NSC-1261 | EC 210-539-5 | a,a-dimethylbenzyl alcohol | alpha,alpha-Di

Storage

Store at 2-8°C

Shipped In

Wet ice

Visão geral

Product Application：

It is an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is used as chemical intermediate.

Specifications

Sinónimos

FT-0613314 | (1-hydroxy-1-methylethyl)benzene | 2-phenyl-propan-2-ol | 2-Phenylpropan-2-ol | Benzyl alcohol, .alpha.,.alpha.-dimethyl- | NSC 1261 | PS-4036 | NCGC00248623-01 | NSC1261 | NSC-1261 | EC 210-539-5 | a,a-dimethylbenzyl alcohol | alpha,alpha-Di

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥97%

Nomes e identificadores

• Pubchem Sid: 504752253
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752253
• Sorrisos canónicos: CC(C)(C1=CC=CC=C1)O
• IUPAC Name: 2-phenylpropan-2-ol
• InChIKey: BDCFWIDZNLCTMF-UHFFFAOYSA-N
• INCHI: 1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
• SMILES isoméricas: CC(C)(C1=CC=CC=C1)O
• WGK Alemanha: 3
• RTECS: DO4562000
• Peso molecular: 136.19
• Beilstein: 1905012
• Reaxy-Rn: 1905012
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1905012&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Tertiary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• External Descriptors: a small molecule

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

Alvos associados (não humanos)

Pseudomonas aeruginosa (123386 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus aureus (210822 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Escherichia coli (133304 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Insoluble in water.
• Índice de refração: 1.519-1.522
• Ponto de inflamação (°F): 190.4 °F
• Ponto de inflamação (°C): 88℃
• Ponto de ebulição (°C): 202°C
• Ponto de fusão (°C): 28-32°C
• Peso molecular: 136.190 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 136.089 Da
• Monoisotopic Mass: 136.089 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 101.000
• 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

Referências

1. Zhicheng Chen, Yuchan Deng, Guangxing Yang, Ya-Nan Zhu, Qiao Zhang, Zhiting Liu, Yonghai Cao, Feng Peng.  (2023)  Understanding of Cumene Oxidation Catalyzed by Metal–Nitrogen–Carbon through Theoretical Simulations and Kinetic Validation.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.3c00676]