Methylchlor , CAS No.4413-31-4

CAS: 4413-31-4 Cat. No.: M1285670 Summenformel: C₁₆H₁₅Cl₃ Molekulargewicht: 313.6

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

• Kanonisches Lächeln: CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)C(Cl)(Cl)Cl
• IUPAC Name: 1-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene
• InChIKey: OEMKCHJUXPTUHW-UHFFFAOYSA-N
• INCHI: 1S/C16H15Cl3/c1-11-3-7-13(8-4-11)15(16(17,18)19)14-9-5-12(2)6-10-14/h3-10,15H,1-2H3
• Molekulargewicht: 313.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Diphenylmethanes Aromatic monoterpenoids Toluenes Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bisabolane sesquiterpenoid - Sesquiterpenoid - Diphenylmethane - P-cymene - Toluene - Benzenoid - Monocyclic benzene moiety - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 313.600 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 312.024 Da
• Monoisotopic Mass: 312.024 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 246.000
• 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