Methyl 3-amino-5-nitrobenzoate - ≥97% , CAS No.23218-93-1

CAS: 23218-93-1 Cat. No.: M192201 Molecular Weight: 196.16 EC Number: 673-556-0

GRADE & PURITY ≥97%

Synonyms

Benzoic acid,3-amino-5-nitro-, methyl ester | J-015039 | AMY31784 | Benzoic acid, 3-amino-5-nitro-, methyl ester | EN300-77886 | HZVBRLJDOZZHFL-UHFFFAOYSA-N | methyl3-amino-5-nitrobenzoate | SR-01000400440-1 | SR-01000400440 | DTXSID40373407 | 3-Amino-5-n

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Benzoic acid, 3-amino-5-nitro-, methyl ester | J-015039 | AMY31784 | Benzoic acid, 3-amino-5-nitro-, methyl ester | EN300-77886 | HZVBRLJDOZZHFL-UHFFFAOYSA-N | methyl3-amino-5-nitrobenzoate | SR-01000400440-1 | SR-01000400440 | DTXSID40373407 | 3-Amino-5-n

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])N
• IUPAC Name: methyl 3-amino-5-nitrobenzoate
• InChIKey: HZVBRLJDOZZHFL-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2O4/c1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-4H,9H2,1H3
• Isomeric SMILES: COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])N
• Molecular Weight: 196.16
• Reaxy-Rn: 2114865
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2114865&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Aminobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Methyl esters Amino acids and derivatives Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Primary amines Organic zwitterions Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Aminobenzoic acid or derivatives - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aniline or substituted anilines - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Amine - Organic zwitterion - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - 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

Chemical and Physical Properties

• Melt Point(°C): 161-166℃
• Molecular Weight: 196.160 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 196.048 Da
• Monoisotopic Mass: 196.048 Da
• Topological Polar Surface Area: 98.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 238.000
• 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