Simeconazole - ≥95% , CAS No.149508-90-7

CAS: 149508-90-7 Cat. No.: S1061858 EC Number: 604-694-1 PubChem CID: 10085783

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C[Si](C)(C)CC(CN1C=NC=N1)(C2=CC=C(C=C2)F)O
• IUPAC Name: 2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
• InChIKey: YABFPHSQTSFWQB-UHFFFAOYSA-N
• INCHI: 1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3
• Isomeric SMILES: C[Si](C)(C)CC(CN1C=NC=N1)(C2=CC=C(C=C2)F)O
• Alternate CAS: 149508-90-7,1135441-17-6
• PubChem CID: 10085783
• MeSH Entry Terms: 2-(4-fluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol;simeconazole

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Triazoles Tertiary alcohols Heteroaromatic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols Alkylsilanes
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Tertiary alcohol - 1,2,4-triazole - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Alcohol - Alkylsilane - Aromatic alcohol - Organosilicon compound - Organic salt - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• External Descriptors: Conazole fungicides

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: 293.410 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 293.136 Da
• Monoisotopic Mass: 293.136 Da
• Topological Polar Surface Area: 50.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 318.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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