4-nitrobenzoate de méthyle - ≥99% , CAS No.619-50-1

CAS: 619-50-1 Cat. No.: E106598 Formule: C₈H₇NO₄ Poids moléculaire: 181.15 Beilstein Registry Number: 1912198 Numéro CE: 210-599-2

QUALITÉ & PURETÉ ≥99%

Synonyms

p-Nitrobenzoic acid methyl ester|Methyl-p-nitrobenzoate|METHYL P-NITROBENZOATE|4-Nitrobenzoic acid methyl ester|4-nitro-benzoic acid methyl ester|Methyl para-nitrobenzoate|Methyl p-nitro benzoate|Methyl4-nitrobenzoate|p-Carbomethoxynitrobenzene|4-METHOXYCARBONYLNITROBENZENE|Benzoic acid, 4-nitro-, methyl ester|Methyl ester of 4-Nitrobenzoic acid|Benzoic acid, p-nitro-, methyl ester|Methyl 4-nitrobenzoate

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

p-Nitrobenzoic acid methyl ester | Methyl-p-nitrobenzoate | METHYL P-NITROBENZOATE | 4-Nitrobenzoic acid methyl ester | 4-nitro-benzoic acid methyl ester | Methyl para-nitrobenzoate | Methyl p-nitro benzoate | Methyl4-nitrobenzoate | p-Carbomethoxynitrobenzene | 4-METHOXYCARBONYLNITROBENZENE | Benzoic acid, 4-nitro-, methyl ester | Methyl Afficher plus

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥99%

Noms et identifiants

Pubchem Sid

488181536

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181536

Sourires canoniques

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

IUPAC Name

methyl 4-nitrobenzoate

InChIKey

YOJAHJGBFDPSDI-UHFFFAOYSA-N

INCHI

1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3

Isomères SMILES

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

WGK Allemagne

3

RTECS

DH5775000

Poids moléculaire

181.15

Beilstein

1912198

Reaxy-Rn

1912198

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1912198&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: Benzoic acid esters Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Point de fusion (°C): 96°C
• Poids moléculaire: 181.150 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 181.038 Da
• Monoisotopic Mass: 181.038 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 203.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥99% 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 619-50-1, the molecular formula is C8H7NO4, and the molecular weight is 181.15 g/mol. InChIKey YOJAHJGBFDPSDI-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.