Diclobutrazol - analytical standard, mixture of stereo isomers , CAS No.75736-33-3

CAS: 75736-33-3 Cat. No.: D114489 分子式: C₁₅H₁₉Cl₂N₃O 分子量: 328.24 EC番号: 620-436-0

GRADE & PURITY Analytical standard, mixture of stereo isomers

Synonyms

1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol | SCHEMBL21654 | 1H-1,2,4-Triazole-1-ethanol, beta-((2,4-dichlorophenyl)methyl)-alpha-(1,1-dimethylethyl)- | FT-0603083 | 1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-3

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol | SCHEMBL21654 | 1H-1,2,4-Triazole-1-ethanol, beta-((2,4-dichlorophenyl)methyl)-alpha-(1,1-dimethylethyl)- | FT-0603083 | 1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-3

仕様と純度

analytical standard, mixture of stereo isomers

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

名前と識別子

• パブケム・シド: 528775179
• カノニカル・スマイル: CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O
• IUPAC Name: 1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
• InChIKey: URDNHJIVMYZFRT-UHFFFAOYSA-N
• INCHI: 1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3
• 異性体SMILES: CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O
• WGKドイツ: 2
• RTECS: XZ4804000
• UN番号: 3077
• 分子量: 328.24
• Reaxy-Rn: 809075
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=809075&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Dichlorobenzenes Aryl chlorides Triazoles Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Amphetamine or derivatives - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - 1,2,4-triazole - Secondary alcohol - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
• 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

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作用メカニズム

化学的性質と物理的性質

• 引火点（°F）: >100 °C
• 引火点（°C）: >100°C
• 分子量: 328.200 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 327.091 Da
• Monoisotopic Mass: 327.091 Da
• Topological Polar Surface Area: 50.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 337.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1