Methyl 4-hydroxy-2-methyl-5-nitrobenzoate - ≥98% , CAS No.1163281-04-6

CAS: 1163281-04-6 Cat. No.: M1044922 Formula: C₉H₉NO₅ Peso molecolare: 211.170 Numero EC: 879-192-0

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

CC1=CC(=C(C=C1C(=O)OC)[N+](=O)[O-])O

IUPAC Name

methyl 4-hydroxy-2-methyl-5-nitrobenzoate

InChIKey

FRVADWZGTAVQNX-UHFFFAOYSA-N

INCHI

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

Peso molecolare

211.170

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 Nitrotoluenes Benzoyl derivatives Meta cresols Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Methyl esters Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Organic salts Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - Benzoate ester - Nitrophenol - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Benzoyl - M-cresol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Toluene - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic salt - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic cation - 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

• Peso molecolare: 211.170 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 211.048 Da
• Monoisotopic Mass: 211.048 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 262.000
• 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