4-(Benzyloxy)-3-methoxy-2-nitrobenzoic acid - ≥95% , CAS No.3584-32-5

CAS: 3584-32-5 Cat. No.: B192975 Peso molecular: 303.27

GRADE & PURITY ≥95%

Synonyms

4-(Benzyloxy)-3-methoxy-2-nitrobenzoic acid|3584-32-5|3-methoxy-2-nitro-4-phenylmethoxybenzoic acid|4-Benzyloxy-3-methoxy-2-nitrobenzoic acid|3-Methoxy-2-nitro-4-(phenylmethoxy)benzoic acid|4-(Benzyloxy)-3-methoxy-2-nitrobenzoicacid|SCHEMBL9348425|DTXSID9

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4-(Benzyloxy)-3-methoxy-2-nitrobenzoic acid | 3584-32-5 | 3-methoxy-2-nitro-4-phenylmethoxybenzoic acid | 4-Benzyloxy-3-methoxy-2-nitrobenzoic acid | 3-Methoxy-2-nitro-4-(phenylmethoxy)benzoic acid | 4-(Benzyloxy)-3-methoxy-2-nitrobenzoicacid | SCHEMBL9348425 | DTXSID9

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=CC(=C1[N+](=O)[O-])C(=O)O)OCC2=CC=CC=C2
• IUPAC Name: 3-methoxy-2-nitro-4-phenylmethoxybenzoic acid
• InChIKey: AWQSWWDWMMXFIH-UHFFFAOYSA-N
• INCHI: 1S/C15H13NO6/c1-21-14-12(22-9-10-5-3-2-4-6-10)8-7-11(15(17)18)13(14)16(19)20/h2-8H,9H2,1H3,(H,17,18)
• Isómeros SMILES: COC1=C(C=CC(=C1[N+](=O)[O-])C(=O)O)OCC2=CC=CC=C2
• Peso molecular: 303.27
• Reaxy-Rn: 2007198
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2007198&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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 Monocarboxylic acids and derivatives Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Nitrophenyl ether - M-methoxybenzoic acid or derivatives - Benzoic acid - Methoxyaniline - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 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