Indan - ≥95% , CAS No.496-11-7

CAS: 496-11-7 Cat. No.: I105445 Peso molecular: 118.18 Beilstein Registry Number: 1904376 Número EC: 207-814-7

GRADE & PURITY ≥95%

Synonyms

UNII-H9SCX043IG | AI3-02275 | FT-0627193 | Indan, 95% | NCGC00357139-01 | Q420109 | A827773 | Benzocyclopentane | 2,3-Dihydro-1H-indene | DTXCID9030701 | STR04252 | AKOS000121540 | Indene, 2,3-dihydro- | Indan, analytical standard | Dihydroindene | NSC 52

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

UNII-H9SCX043IG | AI3-02275 | FT-0627193 | Indan, 95% | NCGC00357139-01 | Q420109 | A827773 | Benzocyclopentane | 2, 3-Dihydro-1H-indene | DTXCID9030701 | STR04252 | AKOS000121540 | Indene, 2, 3-dihydro- | Indan, analytical standard | Dihydroindene | NSC 52

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488181114
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181114
• Sonrisas canónicas: C1CC2=CC=CC=C2C1
• IUPAC Name: 2,3-dihydro-1H-indene
• InChIKey: PQNFLJBBNBOBRQ-UHFFFAOYSA-N
• INCHI: 1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
• Isómeros SMILES: C1CC2=CC=CC=C2C1
• WGK Alemania: 3
• RTECS: NK3750000
• Número ONU: 3295
• Peso molecular: 118.18
• Beilstein: 1904376
• Reaxy-Rn: 1904376
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1904376&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indane - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
• External Descriptors: indanes - ortho-fused bicyclic hydrocarbon

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)

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in ethanol, diethyl ether, chloroform (slightly), and ether. Insoluble in water.
• Índice de refracción: 1.535-1.538
• Punto de inflamación (°F): 129.2 °F
• Punto de inflamación (°C): 50℃
• Punto de ebullición (°C): 176.5°C
• Punto de fusión (°C): -51.4℃
• Peso molecular: 118.180 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 118.078 Da
• Monoisotopic Mass: 118.078 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 84.200
• 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. Qifeng Yang, Yiming Mo.  (2023)  Direct Electrochemical Oxidation of Benzylic C–H Bond by La2O3@C/CP Composite Electrode with Water as the Green Oxygen Source.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.3c02229]

2. Zehao Han, Lun Pan, Kang Xue, Jisheng Xu, Qing Liu, Ying Xu, Zhouyang Shen, Xiangwen Zhang, Ji-Jun Zou.  (2023)  Relationship between molecular structure and dehydrogenation performance of cycloalkanes.  FUEL,      [PMID:] [10.1016/j.fuel.2023.129471]

3. Zhi-Cong Wang, Pei-Gao Duan, Xiao-Jie Liu, Feng Wang, Yu-Ping Xu.  (2019)  Hydrotreating the Low-Boiling-Point Fraction of Biocrude in Hydrogen Donor Solvents for Production of Trace-Sulfur Liquid Fuel.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.9b01274]

4. Shanshan Jie, Congqiang Yang, Yuan Chen, Zhigang Liu.  (2018)  Facile synthesis of ultra-stable Co-N-C catalysts using cobalt porphyrin and peptides as precursors for selective oxidation of ethylbenzene.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2018.08.007]

5. Yuan Chen, Shanshan Jie, Congqiang Yang, Zhigang Liu.  (2017)  Active and efficient Co-N/C catalysts derived from cobalt porphyrin for selective oxidation of alkylaromatics.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2017.04.246]

6. Zhongyue Zhou, Mingfeng Xie, Zhandong Wang, Fei Qi.  (2009)  Determination of absolute photoionization cross-sections of aromatics and aromatic derivatives.  RAPID COMMUNICATIONS IN MASS SPECTROMETRY,  23  (24): (3994-4002).  [PMID:19918935] [10.1002/rcm.4339]

7. Jiahao Lai, Bing Liu, Guihong Xiong, Qian Luo, Shuilin Song, Junxi Jiang, Hongyi Wei, Junwen Wang.  (2024)  Inhibitory mechanism of 4-ethyl-1,2-dimethoxybenzene produced by Streptomyces albidoflavus strain ML27 against Colletotrichum gloeosporioides.  PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY,      [PMID:39277399] [10.1016/j.pestbp.2024.106086]

8. Guo-Shan Zhu, Ren-Jie Hui, Jun Hu.  (2025)  Microdroplet Stabilization Enabled Direct Mass Spectrometric Identification of Electrogenerated Transient Carbocation Intermediates.  Advanced Science,      [PMID:41355586] [10.1002/advs.202518157]