1,3-Benzodioxole - ≥99% , CAS No.274-09-9

CAS: 274-09-9 Cat. No.: B101357 Summenformel: C₇H₆O₂ Molekulargewicht: 122.12 Beilstein Registry Number: 115506 EG-Nummer: 205-992-0

GRADE & PURITY ≥99%

Synonyms

UNII-F0XLL582B8 | benzo[1,3]dioxol | ghl.PD_Mitscher_leg0.1027 | 1,2-(Methylenedioxy)benzene | 1,3-Dioxindan | Benzene,2-[methylenebis(oxy)]- | CHEBI:38732 | 1,3-dioxaindane | 1,3-Dioxaindan | benzo[1.3]dioxol | FT-0606469 | Q3544944 | methylenedioxy benz

Storage

Room temperature,Argon charged

Shipped In

Normal

Übersicht

Supersonic jet fluorescence spectra of 1,3-benzodioxole has been studied.The far-infrared spectrum of the vapour of 1,3-benzodioxole has been reported.The electronic absorption spectra and the laser-induced fluorescence spectra of supersonic-jet-cooled 1,3-benzodioxole molecules has been investigated

Specifications

Synonyme

UNII-F0XLL582B8 | benzo[1,3]dioxol | ghl.PD_Mitscher_leg0.1027 | 1,2-(Methylenedioxy)benzene | 1,3-Dioxindan | Benzene,2-[methylenebis(oxy)]- | CHEBI:38732 | 1,3-dioxaindane | 1,3-Dioxaindan | benzo[1.3]dioxol | FT-0606469 | Q3544944 | methylenedioxy benz

Spezifikationen & Reinheit

≥99%

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥99%

Namen und Kennungen

• Pubchem Sid: 488180948
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180948
• Kanonisches Lächeln: C1OC2=CC=CC=C2O1
• IUPAC Name: 1,3-benzodioxole
• InChIKey: FTNJQNQLEGKTGD-UHFFFAOYSA-N
• INCHI: 1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
• Isomere SMILES: C1OC2=CC=CC=C2O1
• WGK Deutschland: 3
• RTECS: DA5600000
• UN-Nummer: 1993
• Molekulargewicht: 122.12
• Beilstein: 115506
• Reaxy-Rn: 115506
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=115506&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Benzenoids Oxacyclic compounds Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Benzenoid - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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: benzodioxole

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

Zugehörige Ziele (menschlich)

ABCG2 Tchem ATP-binding cassette sub-family G member 2 (4927 Activities)

Discover Target: ABCG2

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water (2g/L).Soluble in methanol, ethanol
• Empfindlichkeit: Air sensitive
• Brechungsindex: 1.539
• Flammpunkt (°F): 60°C(lit.)
• Flammpunkt (°C): 60°C(lit.)
• Siedepunkt (°C): 172-173°C
• Schmelzpunkt (°C): -10 °C
• Molekulargewicht: 122.120 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 122.037 Da
• Monoisotopic Mass: 122.037 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 91.100
• 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