Clethodim - ≥90%(mixture of isomers) , CAS No.99129-21-2

CAS: 99129-21-2 Cat. No.: C356706 분자식: C₁₇H₂₆ClNO₃S 분자량: 359.91 EC 번호: 619-396-7

GRADE & PURITY ≥90%(mixture of isomers)

Synonyms

Clethodim | Clethodim [ISO] | Prism | Select MAX | Clethodim, Technical grade | 2-[1-[[[(2E)-3-chloro-2-propen-1-yl]oxy]imino]propyl]-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one | Select | CAS-99129-21-2 | Centurion | RE 45601 | Ogive | Volunteer

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

동의어

Clethodim | Clethodim [ISO] | Prism | Select MAX | Clethodim, Technical grade | 2-[1-[[[(2E)-3-chloro-2-propen-1-yl]oxy]imino]propyl]-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one | Select | CAS-99129-21-2 | Centurion | RE 45601 | Ogive | Volunteer

사양 및 순도

≥90%(mixture of isomers)

보관 조건

Protected from light,Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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순수함

≥90%(mixture of isomers)

이름과 식별자

• Pubchem Sid: 528773145
• 정식 스마일: CCC(=NOCC=CCl)C1=C(CC(CC1=O)CC(C)SCC)O
• IUPAC Name: 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
• InChIKey: SILSDTWXNBZOGF-KUZBFYBWSA-N
• INCHI: 1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14+
• 이성체 SMILES: CC/C(=N\OC/C=C/Cl)/C1=C(CC(CC1=O)CC(C)SCC)O
• 분자량: 359.91
• Reaxy-Rn: 14341207
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14341207&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Cyclohexenones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones
• Direct Parent: Cyclohexenones
• Alternative Parents: Vinylogous acids Oxime ethers Vinyl chlorides Sulfenyl compounds Enols Dialkylthioethers Chloroalkenes Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexenone - Vinylogous acid - Oxime ether - Enol - Thioether - Vinyl chloride - Chloroalkene - Haloalkene - Dialkylthioether - Sulfenyl compound - Vinyl halide - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aliphatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
• External Descriptors: Cyclohexene oxime herbicides

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

화학 및 물리적 특성

• 감도: light & air sensitive
• 분자량: 359.900 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 359.132 Da
• Monoisotopic Mass: 359.132 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 488.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

참고 문헌

1. Fengping Liu, Aiming Zhong, Qin Xu, Hongen Cao, Xiaoya Hu.  (2016)  Inhibition of 2,4-Dichlorophenoxyacetic Acid to Catalase Immobilized on Hierarchical Porous Calcium Phosphate: Kinetic Aspect and Electrochemical Biosensor Construction.  Journal of Physical Chemistry C,      [PMID:] [10.1021/acs.jpcc.5b12559]