4-(Benzyloxy)-5-methoxy-2-nitrobenzoic acid - ≥98% , CAS No.60547-92-4

CAS: 60547-92-4 Cat. No.: B194153 Molecular Weight: 303.27 EC Number: 629-954-1

GRADE & PURITY ≥98%

Synonyms

AM808234 | GEO-02560 | 4-Benzyloxy-5-methoxy-2-nitrobenzoicacid | Z415631408 | A832770 | AS-10640 | 4-(Benzyloxy)-5-methoxy-2-nitrobenzoic acid | DTXSID60446208 | 2-nitro-4-benzyloxy-5-methoxy-benzoic acid | AC-28650 | AKOS009461710 | SCHEMBL159283 | STL3

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AM808234 | GEO-02560 | 4-Benzyloxy-5-methoxy-2-nitrobenzoicacid | Z415631408 | A832770 | AS-10640 | 4-(Benzyloxy)-5-methoxy-2-nitrobenzoic acid | DTXSID60446208 | 2-nitro-4-benzyloxy-5-methoxy-benzoic acid | AC-28650 | AKOS009461710 | SCHEMBL159283 | STL3

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196865
• Canonical Smiles: COC1=C(C=C(C(=C1)C(=O)O)[N+](=O)[O-])OCC2=CC=CC=C2
• IUPAC Name: 5-methoxy-2-nitro-4-phenylmethoxybenzoic acid
• InChIKey: VTHHRADLOLKTLD-UHFFFAOYSA-N
• INCHI: 1S/C15H13NO6/c1-21-13-7-11(15(17)18)12(16(19)20)8-14(13)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)
• Isomeric SMILES: COC1=C(C=C(C(=C1)C(=O)O)[N+](=O)[O-])OCC2=CC=CC=C2
• Molecular Weight: 303.27
• Reaxy-Rn: 2004156
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2004156&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: 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 Organic salts Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - M-methoxybenzoic acid or derivatives - Nitrophenyl ether - Benzoic acid - Nitrobenzene - Methoxyaniline - Anisole - Benzoyl - Phenoxy compound - Nitroaromatic compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organic oxoazanium - Carboxylic acid - Ether - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organic salt - Organic oxide - Organic cation - 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

• Molecular Weight: 303.270 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 303.074 Da
• Monoisotopic Mass: 303.074 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 390.000
• 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