3-Methoxy-2-nitrobenzoic acid - ≥98%(HPLC) , CAS No.4920-80-3

CAS: 4920-80-3 Cat. No.: M123900 Formula: C₈H₇NO₅ Peso molecolare: 197.14 Beilstein Registry Number: 2214986 Numero EC: 225-549-5

GRADE & PURITY ≥98%(HPLC)

Synonyms

A7366 | Benzoic acid, 3-methoxy-2-nitro- | m-Anisic acid, 2-nitro- | J-512752 | AKOS003242115 | EINECS 225-549-5 | InChI=1/C8H7NO5/c1-14-6-4-2-3-5(8(10)11)7(6)9(12)13/h2-4H,1H3,(H,10,11) | NSC 609 | YMOMYSDAOXOCID-UHFFFAOYSA- | AC-28705 | BP-12760 | CL809

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

A7366 | Benzoic acid, 3-methoxy-2-nitro- | m-Anisic acid, 2-nitro- | J-512752 | AKOS003242115 | EINECS 225-549-5 | InChI=1/C8H7NO5/c1-14-6-4-2-3-5(8(10)11)7(6)9(12)13/h2-4H,1H3,(H,10,11) | NSC 609 | YMOMYSDAOXOCID-UHFFFAOYSA- | AC-28705 | BP-12760 | CL809

Specifiche e purezza

≥98%(HPLC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%(HPLC)

Nomi e identificatori

Pubchem Sid

504755306

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755306

Sorrisi canonici

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

IUPAC Name

3-methoxy-2-nitrobenzoic acid

InChIKey

YMOMYSDAOXOCID-UHFFFAOYSA-N

INCHI

1S/C8H7NO5/c1-14-6-4-2-3-5(8(10)11)7(6)9(12)13/h2-4H,1H3,(H,10,11)

Isomeri SMILES

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

WGK Germania

3

Peso molecolare

197.14

Beilstein

2214986

Reaxy-Rn

2214986

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2214986&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 acids Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Nitroaromatic compounds Methoxybenzenes Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Nitrophenyl ether - M-methoxybenzoic acid or derivatives - Benzoic acid - Methoxyaniline - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen 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): 253-257°C
• Peso molecolare: 197.140 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 197.032 Da
• Monoisotopic Mass: 197.032 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 236.000
• 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, 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 4920-80-3, the molecular formula is C8H7NO5, and the molecular weight is 197.14 g/mol. InChIKey YMOMYSDAOXOCID-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.