Hydrobenzoin - ≥98% , CAS No.492-70-6

CAS: 492-70-6 Cat. No.: H487118 Fórmula: C₁₄H₁₄O₂ Peso molecular: 214.26 Número EC: 207-758-3

GRADE & PURITY ≥98%

Synonyms

H0815 | SY106437 | EINECS 207-758-3 | Gemixa | N'-Hydroxy-3-(trifluoromethyl)benzene-1-carboximidamide | 1,2-Ethanediol, 1,2-diphenyl-, (R*,R*)-(.+/-.)- | FT-0605349 | MLS001180169 | CHEBI:50013 | AB-131/40897135

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

H0815 | SY106437 | EINECS 207-758-3 | Gemixa | N'-Hydroxy-3-(trifluoromethyl)benzene-1-carboximidamide | 1,2-Ethanediol, 1,2-diphenyl-, (R*,R*)-(.+/-.)- | FT-0605349 | MLS001180169 | CHEBI:50013 | AB-131/40897135

Especificaciones y pureza

≥98%

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

≥98%

Nombres e identificadores

• Pubchem Sid: 528772453
• Sonrisas canónicas: C1=CC=C(C=C1)C(C(C2=CC=CC=C2)O)O
• IUPAC Name: 1,2-diphenylethane-1,2-diol
• InChIKey: IHPDTPWNFBQHEB-UHFFFAOYSA-N
• INCHI: 1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H
• Isómeros SMILES: C1=CC=C(C=C1)C(C(C2=CC=CC=C2)O)O
• Peso molecular: 214.26
• Reaxy-Rn: 2050813
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2050813&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Benzene and substituted derivatives Secondary alcohols 1,2-diols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Benzenoid - Monocyclic benzene moiety - Secondary alcohol - 1,2-diol - 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 stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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 (humanos)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

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

CES2 Tchem Carboxylesterase 2 (583 Activities)

Discover Target: CES2

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

CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

Discover Target: CES1

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de inflamación (°F): Not applicable
• Punto de inflamación (°C): Not applicable
• Peso molecular: 214.260 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 214.099 Da
• Monoisotopic Mass: 214.099 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 171.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• 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. Kong Kejian, Li An-Zhen, Wang Ye, Shi Qiujin, Li Jing, Ji Kaiyue, Duan Haohong.  (2023)  Electrochemical carbon–carbon coupling with enhanced activity and racemate stereoselectivity by microenvironment regulation.  Nature Communications,  14  (1): (1-12).  [PMID:37903827] [10.1038/s41467-023-42724-2]

2. Ya-Nan Gong, Qi-Yu Ma, Ying Wang, Jun-Hui Zhang, You-Ping Zhang, Rui-Xue Liang, Bang-Jin Wang, Sheng-Ming Xie, Li-Ming Yuan.  (2023)  Preparation of Chiral Porous Organic Cage Clicked Chiral Stationary Phase for HPLC Enantioseparation.  MOLECULES,  28  (7): (3235).  [PMID:37049997] [10.3390/molecules28073235]

3. Ming-Yu Qi, Qiong Lin, Zi-Rong Tang, Yi-Jun Xu.  (2022)  Photoredox coupling of benzyl alcohol oxidation with CO2 reduction over CdS/TiO2 heterostructure under visible light irradiation.  APPLIED CATALYSIS B-ENVIRONMENTAL,      [PMID:] [10.1016/j.apcatb.2022.121158]

4. Yue-Hua Li, Ming-Yu Qi, Zi-Rong Tang, Yi-Jun Xu.  (2022)  Coupling Organic Synthesis and Hydrogen Evolution over Composite WO3/ZnIn2S4 Z-Scheme Photocatalyst.  Journal of Physical Chemistry C,      [PMID:] [10.1021/acs.jpcc.1c10911]

5. Lan Yuan, Yue-Hua Li, Zi-Rong Tang, Jinlong Gong, Yi-Jun Xu.  (2020)  Defect-promoted visible light-driven CC coupling reactions pairing with CO2 reduction.  JOURNAL OF CATALYSIS,      [PMID:] [10.1016/j.jcat.2020.07.036]

6. Nengchao Luo, Tingting Hou, Shiyang Liu, Bin Zeng, Jianmin Lu, Jian Zhang, Hongji Li, Feng Wang.  (2019)  Photocatalytic Coproduction of Deoxybenzoin and H2 through Tandem Redox Reactions.  ACS Catalysis,      [PMID:] [10.1021/acscatal.9b03651]

7. Meifang Cao, Yuqiao Ma, Tao Ruan, Lifeng Li, Bo Chen, Xueqing Qiu, Di Fan, Xinping Ouyang.  (2024)  Highly efficient hydrogenolysis of lignin into monophenol over an atomically dispersed platinum catalyst.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.150020]