2-Coumaranone - ≥98% , CAS No.553-86-6

CAS: 553-86-6 Cat. No.: C103572 Formula: C₈H₆O₂ Molecular Weight: 134.13 Beilstein Registry Number: 17309 EC Number: 209-052-0

GRADE & PURITY ≥98%

Synonyms

Benzofuranone | 2,3-dihydro-2-benzofuranone | 3H-1-benzofuran-2-one | 2,3-dihydro-1-benzofuran-2-one | 2-coumaranone; (3h)-benzofuran-2-one | NSC-227414 | Q27259814 | AI3-36067 | AS-18012 | 2,3-dihydrobenzo[b]furan-2-one | 2,3-dihydrobenzofuran-2-one | SY

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzofuranone | 2,3-dihydro-2-benzofuranone | 3H-1-benzofuran-2-one | 2,3-dihydro-1-benzofuran-2-one | 2-coumaranone; (3h)-benzofuran-2-one | NSC-227414 | Q27259814 | AI3-36067 | AS-18012 | 2,3-dihydrobenzo[b]furan-2-one | 2,3-dihydrobenzofuran-2-one | SY

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184130
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184130
• Canonical Smiles: C1C2=CC=CC=C2OC1=O
• IUPAC Name: 3H-1-benzofuran-2-one
• InChIKey: ACZGCWSMSTYWDQ-UHFFFAOYSA-N
• INCHI: 1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2
• Isomeric SMILES: C1C2=CC=CC=C2OC1=O
• WGK Germany: 3
• Molecular Weight: 134.13
• Beilstein: 17309
• Reaxy-Rn: 114689
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=114689&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Coumarans Benzenoids Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaran - Benzofuran - Benzenoid - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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)

PON1 Tbio Serum paraoxonase/arylesterase 1 (96 Activities)

Discover Target: PON1

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

Associated Targets(non-human)

SIR2 NAD-dependent histone deacetylase SIR2 (218 Activities)

Discover Target: SIR2

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 257 °F
• Flash Point(°C): >110°C
• Boil Point(°C): 248-250°C
• Melt Point(°C): 49-51°C
• Molecular Weight: 134.130 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 134.037 Da
• Monoisotopic Mass: 134.037 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 153.000
• 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. Pengxin Yu, Guangyu Sun, Lu Xiong, Boying Zheng, Teng Li, Jun Jiang, Yantao Wang, Weiran Yang.  (2022)  Biomass to drugs: Green production of salicylic acid from 2-furoic acid in two steps.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2022.112187]

2. Chen-Yi Jiang, Xiao-Chi Feng, Hong-Tao Shi, Shu-Hong Gao, Wen-Qian Wang, Zi-Jie Xiao, Nan-Qi Ren.  (2024)  A Feasible Regulation Strategy for Conjugation of Antibiotic Resistance Genes Based on Different Bacterial Quorum Sensing Inhibition Methods.  WATER RESEARCH,      [PMID:39700835] [10.1016/j.watres.2024.122958]

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 553-86-6, the molecular formula is C8H6O2, and the molecular weight is 134.13 g/mol. InChIKey ACZGCWSMSTYWDQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.