N-(3， 4-Dichlorophenyl)carbamicacid - ≥97% , CAS No.7159-94-6

CAS: 7159-94-6 Cat. No.: N694777 PubChem CID: 81592

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

• カノニカル・スマイル: CCOC(=O)NC1=CC(=C(C=C1)Cl)Cl
• IUPAC Name: ethyl N-(3,4-dichlorophenyl)carbamate
• InChIKey: AOVLXBXJFYNQAZ-UHFFFAOYSA-N
• INCHI: 1S/C9H9Cl2NO2/c1-2-14-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)
• 異性体SMILES: CCOC(=O)NC1=CC(=C(C=C1)Cl)Cl
• 代替CAS番号: 7159-94-6
• PubChem CID: 81592
• NSC番号: 204606

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Dichlorobenzenes Aryl chlorides Carbamate esters Organic carbonic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carbamic acid ester - Carbonic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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: 234.080 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 233.001 Da
• Monoisotopic Mass: 233.001 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 201.000
• 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