6-Nitrophthalid - ≥95% , CAS No.610-93-5

CAS: 610-93-5 Cat. No.: N139076 Summenformel: C₈H₅NO₄ Molekulargewicht: 179.13 EG-Nummer: 676-656-2

GRADE & PURITY ≥95%

Synonyms

MFCD00033529 | NSC11332 | NSC-11332 | 35QB7T32YC | SCHEMBL1684401 | 4Et2OHbicycloNo2,6diene4carboxylate | 6-nitro-1,3-dihydro-2-benzofuran-1-one | Maybridge1_005101 | Phthalide, 6-nitro- | 6-nitroisobenzofuran-1-(3H)-one | 6-Nitroisobenzofuran-1(3H)-one |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

MFCD00033529 | NSC11332 | NSC-11332 | 35QB7T32YC | SCHEMBL1684401 | 4Et2OHbicycloNo2,6diene4carboxylate | 6-nitro-1,3-dihydro-2-benzofuran-1-one | Maybridge1_005101 | Phthalide, 6-nitro- | 6-nitroisobenzofuran-1-(3H)-one | 6-Nitroisobenzofuran-1(3H)-one |

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Pubchem Sid: 504757932
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757932
• Kanonisches Lächeln: C1C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O1
• IUPAC Name: 6-nitro-3H-2-benzofuran-1-one
• InChIKey: RNWGZXAHUPFXLL-UHFFFAOYSA-N
• INCHI: 1S/C8H5NO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3H,4H2
• Isomere SMILES: C1C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O1
• WGK Deutschland: 3
• Molekulargewicht: 179.13
• Reaxy-Rn: 157634
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=157634&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Isocoumarans
      • Subclass Isobenzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Isocoumarans
• Subclass: Isobenzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalides
• Alternative Parents: Nitroaromatic compounds Benzenoids Lactones Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalide - Nitroaromatic compound - Benzenoid - Carboxylic acid ester - Lactone - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Oxacycle - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.
• 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

Zugehörige Ziele (menschlich)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 143.0~147.0 °C
• Molekulargewicht: 179.130 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 179.022 Da
• Monoisotopic Mass: 179.022 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 247.000
• 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

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.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 610-93-5, the molecular formula is C8H5NO4, and the molecular weight is 179.13 g/mol. InChIKey RNWGZXAHUPFXLL-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.