Brotianide - ≥98% , CAS No.23233-88-7

CAS: 23233-88-7 Cat. No.: B1347897 分子式: C₁₅H₁₀Br₂ClNO₂S 分子量: 463.6 EC番号: 245-505-9

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• カノニカル・スマイル: CC(=O)OC1=C(C=C(C=C1Br)Cl)C(=S)NC2=CC=C(C=C2)Br
• IUPAC Name: [2-bromo-6-[(4-bromophenyl)carbamothioyl]-4-chlorophenyl] acetate
• InChIKey: NRFGEDASJHBPPN-UHFFFAOYSA-N
• INCHI: 1S/C15H10Br2ClNO2S/c1-8(20)21-14-12(6-10(18)7-13(14)17)15(22)19-11-4-2-9(16)3-5-11/h2-7H,1H3,(H,19,22)
• 分子量: 463.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Bromobenzenes Chlorobenzenes Aryl bromides Aryl chlorides Thioamides Carboxylic acid esters Thiocarboxylic acid amides Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organobromides Organochlorides Carbonyl compounds Organonitrogen compounds Organopnictogen compounds Thiocarbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Thioamide - Carboxylic acid ester - Carboxylic acid derivative - Thiocarboxylic acid amide - Monocarboxylic acid or derivatives - Organobromide - Organohalogen compound - Organic oxygen compound - Organosulfur compound - Thiocarbonyl group - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
• 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

化学的性質と物理的性質

• 分子量: 463.600 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 462.847 Da
• Monoisotopic Mass: 460.849 Da
• Topological Polar Surface Area: 70.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 418.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1