(S)-2-(Hydroxymethyl)-1，4-benzodioxane - ≥95% , CAS No.98572-00-0

CAS: 98572-00-0 Cat. No.: B690862 Summenformel: C₉H₁₀O₃ Molekulargewicht: 166.17

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C1C(OC2=CC=CC=C2O1)CO

IUPAC Name

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanol

InChIKey

GWQOQQVKVOOHTI-ZETCQYMHSA-N

INCHI

1S/C9H10O3/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7,10H,5-6H2/t7-/m0/s1

Isomere SMILES

C1[C@@H](OC2=CC=CC=C2O1)CO

Molekulargewicht

166.17

Reaxy-Rn

83736

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=83736&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Alkyl aryl ethers Para dioxins Benzenoids Oxacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Alkyl aryl ether - Benzenoid - Para-dioxin - Oxacycle - Ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 166.170 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 149.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥95% 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 98572-00-0, the molecular formula is C9H10O3, and the molecular weight is 166.17 g/mol. InChIKey GWQOQQVKVOOHTI-ZETCQYMHSA-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.