3-(2,4-Dichlorophenoxy)azetidine , CAS No.1220028-20-5

CAS: 1220028-20-5 Cat. No.: D1333022 PubChem CID: 53409183

Storage

Room temperature

Shipped In

Normal

Specifications

보관 조건

Room temperature

배송

Normal

이름과 식별자

• 정식 스마일: C1C(CN1)OC2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: 3-(2,4-dichlorophenoxy)azetidine
• InChIKey: PMLDXMJQTBVTFZ-UHFFFAOYSA-N
• INCHI: 1S/C9H9Cl2NO/c10-6-1-2-9(8(11)3-6)13-7-4-12-5-7/h1-3,7,12H,4-5H2
• 이성체 SMILES: C1C(CN1)OC2=C(C=C(C=C2)Cl)Cl
• PubChem CID: 53409183

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Aryl chlorides Azetidines Dialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - 1,3-dichlorobenzene - Phenol ether - Alkyl aryl ether - Aryl chloride - Aryl halide - Azetidine - Secondary aliphatic amine - Azacycle - Ether - Organoheterocyclic compound - Secondary amine - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

화학 및 물리적 특성

• 분자량: 218.080 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 217.006 Da
• Monoisotopic Mass: 217.006 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 175.000
• 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