6-Nitro-1,4-benzodioxane - ≥97% , CAS No.16498-20-7

CAS: 16498-20-7 Cat. No.: N132790 Summenformel: C₈H₇NO₄ Molekulargewicht: 181.15

GRADE & PURITY ≥97%

Synonyms

MFCD00088689 | B9JNH9G488 | BBL002463 | Mimosin | 2,3-Dihydro-6-nitro-1,4-benzodioxin | EINECS 240-565-2 | 1,4-Benzodioxane, 6-nitro- | NSC64682 | 3-azanyl-3-(4-hydroxyphenyl)propanoic acid | Adenosine 5'-(3-thio)triphosphate | AKOS001049427 | AKOS0159985

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

MFCD00088689 | B9JNH9G488 | BBL002463 | Mimosin | 2,3-Dihydro-6-nitro-1,4-benzodioxin | EINECS 240-565-2 | 1,4-Benzodioxane, 6-nitro- | NSC64682 | 3-azanyl-3-(4-hydroxyphenyl)propanoic acid | Adenosine 5'-(3-thio)triphosphate | AKOS001049427 | AKOS0159985

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

488186320

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186320

Kanonisches Lächeln

C1COC2=C(O1)C=CC(=C2)[N+](=O)[O-]

IUPAC Name

6-nitro-2,3-dihydro-1,4-benzodioxine

InChIKey

MQSGCURTKWHBRX-UHFFFAOYSA-N

INCHI

1S/C8H7NO4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2

Isomere SMILES

C1COC2=C(O1)C=CC(=C2)[N+](=O)[O-]

WGK Deutschland

3

Molekulargewicht

181.15

Reaxy-Rn

190673

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=190673&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: Nitroaromatic compounds Alkyl aryl ethers Para dioxins Benzenoids Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Nitroaromatic compound - Alkyl aryl ether - Para-dioxin - Benzenoid - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Oxacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - 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

• Löslichkeit: Solubility in hot Methanol almost transparency
• Schmelzpunkt (°C): 119.0-124.0℃
• Molekulargewicht: 181.150 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 181.038 Da
• Monoisotopic Mass: 181.038 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 203.000
• 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