Methyl 3-Methoxy-2-nitrobenzoate - ≥98%(GC) , CAS No.5307-17-5

CAS: 5307-17-5 Cat. No.: M158147 Fórmula: C₉H₉NO₅ Peso molecular: 211.17

GRADE & PURITY ≥98%(GC)

Synonyms

BIM-0008596.P001 | CCG-235229 | METHYL3-METHOXY-2-NITROBENZOATE | AKOS015998598 | HMS547I12 | CB11470 | MFCD00051968 | SCHEMBL2521491 | SY041189 | Methyl 2-Nitro-m-anisate | Methyl 3-methoxy-2-nitrobenzoate | methyl 3-methoxy-2-nitro-benzoate | Benzoic ac

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

BIM-0008596.P001 | CCG-235229 | METHYL3-METHOXY-2-NITROBENZOATE | AKOS015998598 | HMS547I12 | CB11470 | MFCD00051968 | SCHEMBL2521491 | SY041189 | Methyl 2-Nitro-m-anisate | Methyl 3-methoxy-2-nitrobenzoate | methyl 3-methoxy-2-nitro-benzoate | Benzoic ac

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(GC)

Nomes e identificadores

Pubchem Sid

488185687

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488185687

Sorrisos canónicos

COC1=CC=CC(=C1[N+](=O)[O-])C(=O)OC

IUPAC Name

methyl 3-methoxy-2-nitrobenzoate

InChIKey

FDQQRLPHAAICCR-UHFFFAOYSA-N

INCHI

1S/C9H9NO5/c1-14-7-5-3-4-6(9(11)15-2)8(7)10(12)13/h3-5H,1-2H3

SMILES isoméricas

COC1=CC=CC(=C1[N+](=O)[O-])C(=O)OC

Peso molecular

211.17

Reaxy-Rn

2697098

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2697098&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: M-methoxybenzoic acids and derivatives Nitrophenyl ethers Benzoic acid esters Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Nitroaromatic compounds Methoxybenzenes Alkyl aryl ethers Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - M-methoxybenzoic acid or derivatives - Nitrophenyl ether - Benzoate ester - Nitrobenzene - Methoxyaniline - Anisole - Benzoyl - Phenoxy compound - Nitroaromatic compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Organopnictogen compound - Organic oxide - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 142 °C
• Peso molecular: 211.170 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 211.048 Da
• Monoisotopic Mass: 211.048 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 249.000
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

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 5307-17-5, the molecular formula is C9H9NO5, and the molecular weight is 211.17 g/mol. InChIKey FDQQRLPHAAICCR-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.