3-(3-Benzyloxyphenyl)-5-nitrobenzoic acid - ≥98% , CAS No.1261912-55-3

CAS: 1261912-55-3 Cat. No.: B1310377 Molecular Weight: 349.34 PubChem CID: 53228707

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=CC(=CC(=C3)[N+](=O)[O-])C(=O)O
• IUPAC Name: 3-nitro-5-(3-phenylmethoxyphenyl)benzoic acid
• InChIKey: VBYSQNKCQOGZNO-UHFFFAOYSA-N
• INCHI: 1S/C20H15NO5/c22-20(23)17-9-16(10-18(11-17)21(24)25)15-7-4-8-19(12-15)26-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,23)
• Isomeric SMILES: C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=CC(=CC(=C3)[N+](=O)[O-])C(=O)O
• PubChem CID: 53228707
• Molecular Weight: 349.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Nitrobenzoic acids and derivatives Benzoic acids Nitrobenzenes Phenoxy compounds Phenol ethers Benzoyl derivatives Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Nitrobenzoate - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Benzoyl - Phenol ether - Alkyl aryl ether - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic salt - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 349.300 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 349.095 Da
• Monoisotopic Mass: 349.095 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 485.000
• 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