{[4-(Difluoromethoxy)-3-methoxyphenyl]methyl}(methyl)amine - ≥95% , CAS No.732292-18-1

CAS: 732292-18-1 Cat. No.: D1050177 Peso molecular: 217.210 Número EC: 175-852-0

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CNCC1=CC(=C(C=C1)OC(F)F)OC
• IUPAC Name: 1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine
• InChIKey: QVPRKRPFUOCRID-UHFFFAOYSA-N
• INCHI: 1S/C10H13F2NO2/c1-13-6-7-3-4-8(15-10(11)12)9(5-7)14-2/h3-5,10,13H,6H2,1-2H3
• Peso molecular: 217.210

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzylamines Anisoles Aralkylamines Alkyl aryl ethers Dialkylamines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Benzylamine - Methoxybenzene - Phenylmethylamine - Phenol ether - Alkyl aryl ether - Aralkylamine - Secondary aliphatic amine - Secondary amine - Ether - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

Propiedades químicas y físicas

• Peso molecular: 217.210 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 217.091 Da
• Monoisotopic Mass: 217.091 Da
• Topological Polar Surface Area: 30.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 181.000
• 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