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

CAS: 617-94-7 Cat. No.: P107040 Formula: C₉H₁₂O Peso molecolare: 136.19 Beilstein Registry Number: 1905012 Numero 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

Panoramica

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

Sinonimi

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

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥97%

Nomi e identificatori

• Pubchem Sid: 504752253
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752253
• Sorrisi canonici: 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
• Isomeri SMILES: CC(C)(C1=CC=CC=C1)O
• WGK Germania: 3
• RTECS: DO4562000
• Peso molecolare: 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
• Descrizione: 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

Obiettivi associati (non umani)

Pseudomonas aeruginosa (123386 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Insoluble in water.
• Indice di rifrazione: 1.519-1.522
• Punto di infiammabilità (°F): 190.4 °F
• Punto di infiammabilità (°C): 88℃
• Punto di ebollizione (°C): 202°C
• Punto di fusione (°C): 28-32°C
• Peso molecolare: 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

Riferimenti

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]