Pencycuron - analytical standard, ≥99.5% , CAS No.66063-05-6

CAS: 66063-05-6 Cat. No.: P110036 분자식: C₁₉H₂₁ClN₂O 분자량: 328.84 Beilstein Registry Number: 2154416 EC 번호: 266-096-3

GRADE & PURITY Analytical standard, ≥99.5%

Synonyms

MLS000850708 | FT-0630759 | N-4-chlorobenzyl-N-cyclopentyl-N'-phenylurea | NCGC00255755-01 | Tox21_301255 | 6-chloro-1,2-benzoxazol-3-ol | NTN 19701

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

MLS000850708 | FT-0630759 | N-4-chlorobenzyl-N-cyclopentyl-N'-phenylurea | NCGC00255755-01 | Tox21_301255 | 6-chloro-1,2-benzoxazol-3-ol | NTN 19701

사양 및 순도

analytical standard, ≥99.5%

보관 조건

Room temperature

배송

Normal

등급

분석 표준물질

작업 유형

INHIBITOR

순수함

≥99.5%

이름과 식별자

• Pubchem Sid: 528771884
• 정식 스마일: C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
• InChIKey: OGYFATSSENRIKG-UHFFFAOYSA-N
• INCHI: 1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)
• 이성체 SMILES: C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3
• WGK 독일: 2
• 분자량: 328.84
• Beilstein: 2154416
• Reaxy-Rn: 2154416
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2154416&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Isoureas Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Isourea - Carboximidic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• 설명: 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: Pesticides

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 328.800 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 328.134 Da
• Monoisotopic Mass: 328.134 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 370.000
• 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