Indan-1,2-dione - ≥97% , CAS No.16214-27-0

CAS: 16214-27-0 Cat. No.: I119930 Molecular Weight: 146.14 EC Number: 625-123-2

GRADE & PURITY ≥97%

Synonyms

AI3-25041 | indane dione | BBL103322 | I0976 | 1,2-Indanedione | Q63617674 | SCHEMBL669542 | AKOS000547501 | UNII-7LZB7QNE77 | DS-16394 | NSC62555 | NSC-62555 | Indan-1,2-dione, 97% | J-009898 | STL557132 | SY016747 | 1,2-Dione-Based Compound, 9 | BDBM228

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AI3-25041 | indane dione | BBL103322 | I0976 | 1, 2-Indanedione | Q63617674 | SCHEMBL669542 | AKOS000547501 | UNII-7LZB7QNE77 | DS-16394 | NSC62555 | NSC-62555 | Indan-1, 2-dione, 97% | J-009898 | STL557132 | SY016747 | 1, 2-Dione-Based Compound, 9 | BDBM228

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504756920
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756920
• Canonical Smiles: C1C2=CC=CC=C2C(=O)C1=O
• IUPAC Name: 3H-indene-1,2-dione
• InChIKey: WFFZGYRTVIPBFN-UHFFFAOYSA-N
• INCHI: 1S/C9H6O2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4H,5H2
• Isomeric SMILES: C1C2=CC=CC=C2C(=O)C1=O
• WGK Germany: 3
• Molecular Weight: 146.14
• Reaxy-Rn: 2081036
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2081036&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanones
• Alternative Parents: Aryl ketones Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanone - Aryl ketone - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanones. These are compounds containing an indane ring bearing a ketone group.
• 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

Associated Targets(Human)

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

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 117-124°C
• Molecular Weight: 146.140 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 146.037 Da
• Monoisotopic Mass: 146.037 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 208.000
• 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

References

1. Huan Feng, Yue Wang, Jianping Liu, Zhiqiang Zhang, Xinyi Yang, Rong Chen, Qingtao Meng, Run Zhang.  (2019)  A highly specific fluorescent probe for rapid detection of hypochlorous acid in vivo and in water samples.  Journal of Materials Chemistry B,  7  (24): (3909-3916).  [PMID:] [10.1039/C9TB00551J]

2. Yusha Huang, Longcheng Gong, Chengli Xie, Wenling Qin, Min Wang, Lianzhe Hu, Zhining Xia.  (2025)  Anchoring biomimetic Zn site in metal–organic framework nanozyme to enhance phosphatase-like catalytic activity for discrimination of organophosphorus pesticides.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.160046]