2,5-Dimethoxy-3-nitrobenzoic Acid - ≥98% , CAS No.17894-26-7

CAS: 17894-26-7 Cat. No.: D154625 Formula: C₉H₉NO₆ Peso molecolare: 227.17 Beilstein Registry Number: 10(1)184 Numero EC: 623-926-2

GRADE & PURITY ≥98%

Synonyms

2,5-Dimethoxy-3-nitrobenzoic acid | J-011413 | AKOS005151341 | 2,5-Dimethoxy-3-nitrobenzoicAcid | MFCD00017022 | AS-62683 | InChI=1/C9H9NO6/c1-15-5-3-6(9(11)12)8(16-2)7(4-5)10(13)14/h3-4H,1-2H3,(H,11,12 | T70449 | Benzoic acid, 2,5-dimethoxy-3-nitro- | FT

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

2,5-Dimethoxy-3-nitrobenzoic acid | J-011413 | AKOS005151341 | 2,5-Dimethoxy-3-nitrobenzoicAcid | MFCD00017022 | AS-62683 | InChI=1/C9H9NO6/c1-15-5-3-6(9(11)12)8(16-2)7(4-5)10(13)14/h3-4H,1-2H3,(H,11,12 | T70449 | Benzoic acid, 2,5-dimethoxy-3-nitro- | FT

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: COC1=CC(=C(C(=C1)[N+](=O)[O-])OC)C(=O)O
• IUPAC Name: 2,5-dimethoxy-3-nitrobenzoic acid
• InChIKey: QCJROOYLFVYZEP-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO6/c1-15-5-3-6(9(11)12)8(16-2)7(4-5)10(13)14/h3-4H,1-2H3,(H,11,12)
• Isomeri SMILES: COC1=CC(=C(C(=C1)[N+](=O)[O-])OC)C(=O)O
• WGK Germania: 3
• Peso molecolare: 227.17
• Beilstein: 10(1)184
• Reaxy-Rn: 2854677
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2854677&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: O-methoxybenzoic acids and derivatives Nitrophenyl ethers M-methoxybenzoic acids and derivatives Dimethoxybenzenes Benzoic acids Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - M-methoxybenzoic acid or derivatives - Nitrophenyl ether - O-methoxybenzoic acid or derivatives - Dimethoxybenzene - P-dimethoxybenzene - Benzoic acid - Nitrobenzene - Methoxyaniline - Anisole - Benzoyl - Phenoxy compound - Nitroaromatic compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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

Proprietà chimiche e fisiche

• Solubilità: Soluble in Methanol
• Punto di fusione (°C): 183°C(lit.)
• Peso molecolare: 227.170 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 227.043 Da
• Monoisotopic Mass: 227.043 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 276.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% 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 17894-26-7, the molecular formula is C9H9NO6, and the molecular weight is 227.17 g/mol. InChIKey QCJROOYLFVYZEP-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.