Chlorbufam - analytical standard , CAS No.1967-16-4

CAS: 1967-16-4 Cat. No.: C114993 分子式: C₁₁H₁₀ClNO₂ 分子量: 223.66 Beilstein Registry Number: 4429630 EC番号: 217-815-4

GRADE & PURITY Analytical standard

Synonyms

3-Butyn-2-ol, m-chlorocarbanilate | Caswell No. 575A | BIPC | EINECS 217-815-4 | 1-Methyl-2-propynyl m-chlorocarbanilate | CHLORBUPHAM [HSDB] | UNII-65W9D7691G | 65W9D7691G | DTXSID6041769 | Carbamic acid, (3-chlorophenyl)-, 1-methyl-2-propynyl ester | Gr

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

3-Butyn-2-ol, m-chlorocarbanilate | Caswell No. 575A | BIPC | EINECS 217-815-4 | 1-Methyl-2-propynyl m-chlorocarbanilate | CHLORBUPHAM [HSDB] | UNII-65W9D7691G | 65W9D7691G | DTXSID6041769 | Carbamic acid, (3-chlorophenyl)-, 1-methyl-2-propynyl ester | Gr

仕様と純度

analytical standard

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

名前と識別子

• カノニカル・スマイル: CC(C#C)OC(=O)NC1=CC(=CC=C1)Cl
• IUPAC Name: but-3-yn-2-yl N-(3-chlorophenyl)carbamate
• InChIKey: ULBXWWGWDPVHAO-UHFFFAOYSA-N
• INCHI: 1S/C11H10ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h1,4-8H,2H3,(H,13,14)
• 異性体SMILES: CC(C#C)OC(=O)NC1=CC(=CC=C1)Cl
• WGKドイツ: 2
• RTECS: FD8575000
• UN番号: 3077
• 分子量: 223.66
• Beilstein: 4429630
• Reaxy-Rn: 4429630
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4429630&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Carboximidic acids and derivatives Acetylides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Carboximidic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Acetylide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• External Descriptors: Carbanilate 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

関連ターゲット（人間）

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 分子量: 223.650 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 223.04 Da
• Monoisotopic Mass: 223.04 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 271.000
• 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