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

CAS: 274-09-9 Cat. No.: B101357 Formule: C₇H₆O₂ Poids moléculaire: 122.12 Beilstein Registry Number: 115506 Numéro CE: 205-992-0

QUALITÉ & PURETÉ ≥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

Vue d’ensemble

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

Spécifications

Synonymes

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

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Pureté

≥99%

Noms et identifiants

Pubchem Sid

488180948

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180948

Sourires canoniques

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

Isomères SMILES

C1OC2=CC=CC=C2O1

WGK Allemagne

3

RTECS

DA5600000

Numéro ONU

1993

Poids moléculaire

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
    • Classe Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Cibles associées (humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in water (2g/L).Soluble in methanol, ethanol
• Sensibilité: Air sensitive
• Indice de réfraction: 1.539
• Point d'éclair (°F): 60°C(lit.)
• Point d'éclair (°C): 60°C(lit.)
• Point d'ébullition (°C): 172-173°C
• Point de fusion (°C): -10 °C
• Poids moléculaire: 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