2-(2,6-Difluorophenyl)ethan-1-amine , CAS No.17291-90-6

CAS: 17291-90-6 Cat. No.: D1066781 분자식: C₈H₉F₂N 분자량: 157.16 EC 번호: 815-391-0 PubChem CID: 3746111

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: C1=CC(=C(C(=C1)F)CCN)F
• IUPAC Name: 2-(2,6-difluorophenyl)ethanamine
• InChIKey: ADHKZSNGELMMAG-UHFFFAOYSA-N
• INCHI: 1S/C8H9F2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4-5,11H2
• 이성체 SMILES: C1=CC(=C(C(=C1)F)CCN)F
• PubChem CID: 3746111
• 분자량: 157.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: 2-arylethylamines Fluorobenzenes Aralkylamines Aryl fluorides Organofluorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenethylamine - 2-arylethylamine - Fluorobenzene - Halobenzene - Aralkylamine - Aryl halide - Aryl fluoride - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Primary amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
• 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: 157.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 157.07 Da
• Monoisotopic Mass: 157.07 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 109.000
• 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

자주 묻는 질문

How should this product be stored?

Store at room temperature.

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

The CAS Number is 17291-90-6, the molecular formula is C8H9F2N, and the molecular weight is 157.16 g/mol. InChIKey ADHKZSNGELMMAG-UHFFFAOYSA-N.

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.