1-(2,4-Dichlorophenyl)propan-2-ol , CAS No.10156-20-4

CAS: 10156-20-4 Cat. No.: D953079 분자식: C₉H₁₀Cl₂O 분자량: 205.080

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: CC(CC1=C(C=C(C=C1)Cl)Cl)O
• IUPAC Name: 1-(2,4-dichlorophenyl)propan-2-ol
• InChIKey: CNAHQWRKXSWOST-UHFFFAOYSA-N
• INCHI: 1S/C9H10Cl2O/c1-6(12)4-7-2-3-8(10)5-9(7)11/h2-3,5-6,12H,4H2,1H3
• 분자량: 205.080

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Dichlorobenzenes Aryl chlorides Secondary alcohols Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - 1,3-dichlorobenzene - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alcohol - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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: 205.080 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 204.011 Da
• Monoisotopic Mass: 204.011 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 140.000
• 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