12-(4-Nitrophenoxy)dodecanoic acid - ≥97% , CAS No.230613-81-7

CAS: 230613-81-7 Cat. No.: D736102 Molecular Weight: 337.4 EC Number: 846-288-9 PubChem CID: 45789477

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

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: C1=CC(=CC=C1[N+](=O)[O-])OCCCCCCCCCCCC(=O)O
• IUPAC Name: 12-(4-nitrophenoxy)dodecanoic acid
• InChIKey: SVQZCSVOBTWEFB-UHFFFAOYSA-N
• INCHI: 1S/C18H27NO5/c20-18(21)10-8-6-4-2-1-3-5-7-9-15-24-17-13-11-16(12-14-17)19(22)23/h11-14H,1-10,15H2,(H,20,21)
• Isomeric SMILES: C1=CC(=CC=C1[N+](=O)[O-])OCCCCCCCCCCCC(=O)O
• PubChem CID: 45789477
• Molecular Weight: 337.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Nitro fatty acids Phenoxy compounds Phenol ethers Medium-chain fatty acids Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Organic salts Hydrocarbon derivatives Organic zwitterions Carbonyl compounds Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Nitro fatty acid - Phenoxy compound - Nitroaromatic compound - Phenol ether - Medium-chain fatty acid - Alkyl aryl ether - Fatty acid - Fatty acyl - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic salt - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Carbonyl group - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 337.400 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 13
• Exact Mass: 337.189 Da
• Monoisotopic Mass: 337.189 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 348.000
• 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