4-Hydroxy-3-nitrobenzoic acid methyl ester - ≥98% , CAS No.99-42-3

CAS: 99-42-3 Cat. No.: M139516 Formule: C₈H₇NO₅ Poids moléculaire: 197.14 Numéro CE: 202-755-3

GRADE & PURITY ≥98%

Synonyms

MFCD00014695 | Z57479406 | W-100037 | Benzoic acid, 4-hydroxy-3-nitro-, methyl ester | SCHEMBL531728 | 4-Hydroxy-3-nitrobenzoic acid methyl ester | 4-hydroxy-3-nitro-benzoic acid methyl ester | SCHEMBL16254547 | STK149384 | Methyl 4-hydroxy-3-nitrobenzoat

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonymes

MFCD00014695 | Z57479406 | W-100037 | Benzoic acid, 4-hydroxy-3-nitro-, methyl ester | SCHEMBL531728 | 4-Hydroxy-3-nitrobenzoic acid methyl ester | 4-hydroxy-3-nitro-benzoic acid methyl ester | SCHEMBL16254547 | STK149384 | Methyl 4-hydroxy-3-nitrobenzoat

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528760958

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528760958

Sourires canoniques

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

IUPAC Name

methyl 4-hydroxy-3-nitrobenzoate

InChIKey

GNCWCTBHZCBXGL-UHFFFAOYSA-N

INCHI

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

Isomères SMILES

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

Poids moléculaire

197.14

Reaxy-Rn

2115197

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2115197&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: p-Hydroxybenzoic acid alkyl esters Nitrophenols Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 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 - P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - Benzoate ester - Nitrophenol - Nitrobenzene - Nitroaromatic compound - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic oxoazanium - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen 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

• Sensibilité: Air sensitive
• Point de fusion (°C): 75 °C
• Poids moléculaire: 197.140 g/mol
• XLogP3: 1.700
• 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