4,5-Dimethoxy-2-nitrobenzonitrile - ≥98%(HPLC) , CAS No.102714-71-6

CAS: 102714-71-6 Cat. No.: D154456 Summenformel: C₉H₈N₂O₄ Molekulargewicht: 208.17 Beilstein Registry Number: 10(3)1442 EG-Nummer: 625-688-5

GRADE & PURITY ≥98%(HPLC)

Synonyms

D2984 | STK741345 | 1-Cyano-4,5-dimethoxy-2-nitrobenzene | SCHEMBL2773208 | AKOS000271460 | DTXSID70363674 | MFCD00017564 | FS-3933 | Benzonitrile,4,5-dimethoxy-2-nitro- | J-000773 | FT-0642496 | 4,5-Dimethoxy-2-nitrobenzonitrile, 99% | 4,5-Dimethoxy-2-ni

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

D2984 | STK741345 | 1-Cyano-4,5-dimethoxy-2-nitrobenzene | SCHEMBL2773208 | AKOS000271460 | DTXSID70363674 | MFCD00017564 | FS-3933 | Benzonitrile,4,5-dimethoxy-2-nitro- | J-000773 | FT-0642496 | 4,5-Dimethoxy-2-nitrobenzonitrile, 99% | 4,5-Dimethoxy-2-ni

Spezifikationen & Reinheit

≥98%(HPLC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(HPLC)

Namen und Kennungen

• Pubchem Sid: 488191880
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191880
• Kanonisches Lächeln: COC1=C(C=C(C(=C1)C#N)[N+](=O)[O-])OC
• IUPAC Name: 4,5-dimethoxy-2-nitrobenzonitrile
• InChIKey: NQSQQGDTYKGCOT-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O4/c1-14-8-3-6(5-10)7(11(12)13)4-9(8)15-2/h3-4H,1-2H3
• Isomere SMILES: COC1=C(C=C(C(=C1)C#N)[N+](=O)[O-])OC
• WGK Deutschland: 3
• Molekulargewicht: 208.17
• Beilstein: 10(3)1442
• Reaxy-Rn: 3305279
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3305279&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Dimethoxybenzenes Methoxyanilines Phenoxy compounds Nitroaromatic compounds Benzonitriles Anisoles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - O-dimethoxybenzene - Dimethoxybenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Benzonitrile - Phenol ether - Methoxybenzene - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene 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

• Schmelzpunkt (°C): 167 °C
• Molekulargewicht: 208.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 208.048 Da
• Monoisotopic Mass: 208.048 Da
• Topological Polar Surface Area: 88.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 280.000
• 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, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. 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 102714-71-6, the molecular formula is C9H8N2O4, and the molecular weight is 208.17 g/mol. InChIKey NQSQQGDTYKGCOT-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.