3-Ethoxy-2,4-difluorobenzylamine - ≥95% , CAS No.1017778-36-7

CAS: 1017778-36-7 Cat. No.: E1014809 Fórmula: C₉H₁₁F₂NO Peso molecular: 187.19 PubChem CID: 46737650

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CCOC1=C(C=CC(=C1F)CN)F

IUPAC Name

(3-ethoxy-2,4-difluorophenyl)methanamine

InChIKey

BMWSDOWVVWFXDW-UHFFFAOYSA-N

INCHI

1S/C9H11F2NO/c1-2-13-9-7(10)4-3-6(5-12)8(9)11/h3-4H,2,5,12H2,1H3

SMILES isoméricas

CCOC1=C(C=CC(=C1F)CN)F

PubChem CID

46737650

Peso molecular

187.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Phenoxy compounds Phenol ethers Benzylamines Fluorobenzenes Aralkylamines Alkyl aryl ethers Aryl fluorides Organofluorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Benzylamine - Phenylmethylamine - Phenol ether - Alkyl aryl ether - Aralkylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Ether - Organic nitrogen compound - Organohalogen compound - Primary aliphatic amine - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 187.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 187.081 Da
• Monoisotopic Mass: 187.081 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 157.000
• 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

Perguntas frequentes

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1017778-36-7, the molecular formula is C9H11F2NO, and the molecular weight is 187.19 g/mol. InChIKey BMWSDOWVVWFXDW-UHFFFAOYSA-N.

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.