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 EC: 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

Descripción general

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

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504752253
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752253
• Sonrisas canónicas: 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
• Isómeros SMILES: CC(C)(C1=CC=CC=C1)O
• WGK Alemania: 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
    • Clase Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (no 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 acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water.
• Índice de refracción: 1.519-1.522
• Punto de inflamación (°F): 190.4 °F
• Punto de inflamación (°C): 88℃
• Punto de ebullición (°C): 202°C
• Punto de fusión (°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

Referencias

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]