2,6-Bis(4-azidobenzylidene)cyclohexanone (wetted with ca. 30% Water) (unit weight on dry weight basis) [Research for Photosensitive Material] - ≥85%(HPLC) , CAS No.20237-98-3

CAS: 20237-98-3 Cat. No.: B152566 Molecular Weight: 356.39 EC Number: 243-625-6

GRADE & PURITY ≥85%(HPLC)

Synonyms

2,6-Di(4-azidobenzal)cyclohexanone | MFCD00059878 | 2,6-Bis(4-azidobenzylidene)cyclohexanone | UZNOMHUYXSAUPB-UNZYHPAISA-N | 2,6-Bis(p-azidobenzylidene)cyclohexanone | B1110 | 2,6-bis(4-azidobenzylidene) cyclohexanone | Cyclohexanone, 2,6-bis[(4-azidophen

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 6-Di(4-azidobenzal)cyclohexanone | MFCD00059878 | 2, 6-Bis(4-azidobenzylidene)cyclohexanone | UZNOMHUYXSAUPB-UNZYHPAISA-N | 2, 6-Bis(p-azidobenzylidene)cyclohexanone | B1110 | 2, 6-bis(4-azidobenzylidene) cyclohexanone | Cyclohexanone, 2, 6-bis[(4-azidophen

Specifications & Purity

≥85%(HPLC)

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥85%(HPLC)

Names and Identifiers

• Pubchem Sid: 488195531
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195531
• Canonical Smiles: C1CC(=CC2=CC=C(C=C2)N=[N+]=[N-])C(=O)C(=CC3=CC=C(C=C3)N=[N+]=[N-])C1
• IUPAC Name: (2E,6E)-2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one
• InChIKey: UZNOMHUYXSAUPB-UNZYHPAISA-N
• INCHI: 1S/C20H16N6O/c21-25-23-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)27)13-15-6-10-19(11-7-15)24-26-22/h4-13H,1-3H2/b16-12+,17-13+
• Isomeric SMILES: C1C/C(=C\C2=CC=C(C=C2)N=[N+]=[N-])/C(=O)/C(=C/C3=CC=C(C=C3)N=[N+]=[N-])/C1
• Molecular Weight: 356.39
• Reaxy-Rn: 2066266
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2066266&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Phenylazides Cyclic ketones Azo imides Azo compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Phenylazide - Monocyclic benzene moiety - Benzenoid - Azo compound - Azo imide - Ketone - Cyclic ketone - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• 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

• Solubility: Insoluble in water; Soluble in Toluene
• Sensitivity: Light Sensitive
• Molecular Weight: 356.400 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 356.139 Da
• Monoisotopic Mass: 356.139 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 640.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1