4-Methoxy-1，3-dioxaindane - ≥97% , CAS No.1817-95-4

CAS: 1817-95-4 Cat. No.: M698272 分子式: C₈H₈O₃ 分子量: 152.15 PubChem CID: 592478

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

製品の性質

• ALogP: 1.7

名前と識別子

• カノニカル・スマイル: COC1=CC=CC2=C1OCO2
• IUPAC Name: 4-methoxy-1,3-benzodioxole
• InChIKey: BJMPSYHNUKWPGQ-UHFFFAOYSA-N
• INCHI: 1S/C8H8O3/c1-9-6-3-2-4-7-8(6)11-5-10-7/h2-4H,5H2,1H3
• 異性体SMILES: COC1=CC=CC2=C1OCO2
• PubChem CID: 592478
• 分子量: 152.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Anisoles Alkyl aryl ethers Oxacyclic compounds Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Anisole - Alkyl aryl ether - Benzenoid - Oxacycle - Ether - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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

化学的性質と物理的性質

• 分子量: 152.150 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 137.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 1817-95-4, the molecular formula is C8H8O3, and the molecular weight is 152.15 g/mol. InChIKey BJMPSYHNUKWPGQ-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.