2,3-Dimethylphenol - ≥98% , CAS No.526-75-0

CAS: 526-75-0 Cat. No.: D104325 Peso molecular: 122.16 Beilstein Registry Number: 1906267 Número EC: 208-395-3

GRADE & PURITY ≥98%

Synonyms

o-3-Xylenol | 2,3-Dimethyl phenol | 2,3-Xylenol | 3-Hydroxyl-o-xylene | vic.-o-Xylenol

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Sinónimos

o-3-Xylenol | 2, 3-Dimethyl phenol | 2, 3-Xylenol | 3-Hydroxyl-o-xylene | vic.-o-Xylenol

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

FedEx DG Service

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Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488181160
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181160
• Sonrisas canónicas: CC1=C(C(=CC=C1)O)C
• IUPAC Name: 2,3-dimethylphenol
• InChIKey: QWBBPBRQALCEIZ-UHFFFAOYSA-N
• INCHI: 1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3
• Isómeros SMILES: CC1=C(C(=CC=C1)O)C
• WGK Alemania: 3
• RTECS: ZE5500000
• Número ONU: 2261
• Grupo de embalaje: II
• Peso molecular: 122.16
• Beilstein: 1906267
• Reaxy-Rn: 1906267
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906267&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Ortho cresols
• Alternative Parents: o-Xylenes Meta cresols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-xylene - Xylene - O-cresol - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.
• 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

Objetivos asociados (humanos)

ATM Tchem Serine-protein kinase ATM (4198 Activities)

Discover Target: ATM

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

Objetivos asociados (no humanos)

Cruzipain (33337 Activities)

Explore this target

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

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in water. Soluble in most solvent and aqueous alkali.
• Sensibilidad: Light & air sensitive
• Índice de refracción: 1.542
• Punto de inflamación (°F): 95℃
• Punto de inflamación (°C): 95℃
• Punto de ebullición (°C): 218°C
• Punto de fusión (°C): 75°C
• Peso molecular: 122.160 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 122.073 Da
• Monoisotopic Mass: 122.073 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 90.600
• 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. Xiaomin Shuai, Zhiqiang Cai, Yujie Chen, Xinyu Zhao, Qianqian Song, Kaixin Ren, Xingxing Jiang, Tao Sun, Shaoqiang Hu.  (2020)  Separation performance of p-nitro-octadecyloxy-calix[8]arene as stationary phases for capillary gas chromatography.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2020.105124]

2. Youan Ji, Yucui Hou, Shuhang Ren, Congfei Yao, Weize Wu.  (2018)  Separation of phenolic compounds from oil mixtures using environmentally benign biological reagents based on Brønsted acid-Lewis base interaction.  FUEL,      [PMID:] [10.1016/j.fuel.2018.11.007]

3. Xiaohong Yang, Changxia Li, Meiling Qi, Liangti Qu.  (2016)  Graphene-ZIF8 composite material as stationary phase for high-resolution gas chromatographic separations of aliphatic and aromatic isomers.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:27423773] [10.1016/j.chroma.2016.07.029]

4. Wujie Guo, Yucui Hou, Shuhang Ren, Shidong Tian, Weize Wu.  (2013)  Formation of Deep Eutectic Solvents by Phenols and Choline Chloride and Their Physical Properties.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/je300997v]

5. Yiwei Li, Yaohong Ma, Eric Lichtfouse, Jin Song, Rui Gong, Jinheng Zhang, Shuo Wang, Leilei Xiao.  (2021)  In situ electrochemical synthesis of graphene-poly(arginine) composite for p-nitrophenol monitoring.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:34339986] [10.1016/j.jhazmat.2021.126718]