3-Fluorophenethylamine - ≥97% , CAS No.404-70-6

CAS: 404-70-6 Cat. No.: W133696 Molecular Weight: 139.17 EC Number: 628-207-7 PubChem CID: 533928

GRADE & PURITY ≥97%

Synonyms

2-(3-flouro-phenyl)-ethylamine | 2-(3-fluorophenyl)ethylamine | 2-(3-fluoro-phenyl)ethylamine | 2-(3-Fluoro-phenyl)-ethylamine | 2-(3-fluoro-phenyl)-ethyl-amine | BDBM50262589 | MFCD00075376 | STK980422 | 2-(3-fluorophenyl)ethan-1-amine | 3-fluoro pheneth

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Product Application:

3-Fluorophenethylamine may be used in the synthesis of:
N-(3-florophenyl)ethylcaffeamide and its anti-inflammatory activity was evaluated.
N-{2-[(3-fluorophenyl)ethyl]}-2-methylpropanamide.
N-(3′-fluorophenyl)ethyl-4-azahexacyclo[5.4.1.02,6.03,10.05,9.08,11]dodecan-3-ol.

Specifications

Synonyms

2-(3-flouro-phenyl)-ethylamine | 2-(3-fluorophenyl)ethylamine | 2-(3-fluoro-phenyl)ethylamine | 2-(3-Fluoro-phenyl)-ethylamine | 2-(3-fluoro-phenyl)-ethyl-amine | BDBM50262589 | MFCD00075376 | STK980422 | 2-(3-fluorophenyl)ethan-1-amine | 3-fluoro pheneth

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488190170
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190170
• Canonical Smiles: C1=CC(=CC(=C1)F)CCN
• IUPAC Name: 2-(3-fluorophenyl)ethanamine
• InChIKey: AUCVZEYHEFAWHO-UHFFFAOYSA-N
• INCHI: 1S/C8H10FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4-5,10H2
• Isomeric SMILES: C1=CC(=CC(=C1)F)CCN
• WGK Germany: 3
• PubChem CID: 533928
• Molecular Weight: 139.17
• Reaxy-Rn: 3045789

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: 2-arylethylamines Fluorobenzenes Aralkylamines Aryl fluorides Organopnictogen compounds Organofluorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenethylamine - 2-arylethylamine - Fluorobenzene - Halobenzene - Aralkylamine - Aryl halide - Aryl fluoride - Primary amine - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Hydrocarbon derivative - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air sensitive;heat sensitive
• Refractive Index: 1.51
• Flash Point(°F): 181.4 °F
• Flash Point(°C): 83 °C
• Boil Point(°C): 87 °C/17 mmHg
• Molecular Weight: 139.170 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 139.08 Da
• Monoisotopic Mass: 139.08 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 95.300
• 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

References

1. Jinyi Liu, Haojie Yu, Li Wang, Sergey Z. Vatsadze, Zhikun Huang, Xuefei Li, Lei Ding.  (2022)  Preparation of ferrocene-based Schiff base derivatives for the thermal decomposition of ammonium perchlorate.  ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE,  649  (2): (e202200169).  [PMID:] [10.1002/zaac.202200169]

2. Jinyi Liu, Haojie Yu, Li Wang, Sergey Z. Vatsadze, Zhikun Huang, Bilal Ul Amin.  (2021)  Preparation of ferrocene-based phenylethylamino compounds and their properties as burning rate catalysts.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2021.132066]

3. Xiangxin Tian, Zhaoxing Hu, Zeliang Gao, Yongzhuan Zhang, Chuanming Li, Hongwei Qi, Xiuping Liu, Rongkun Zheng, Jiangtao Xu, Jingquan Liu.  (2021)  Towards fluorinated Ruddlesden–Popper perovskites with enhanced physical properties: a study on (3-FC6H4CH2CH2NH3)2PbI4 single crystals.  Materials Chemistry Frontiers,  5  (12): (4645-4657).  [PMID:] [10.1039/D1QM00329A]

4. Wei Wang, Hang Luo, Tieshan Yang, Mengmeng Jiao, Shufang Zhang, Zhigang Li, Chuan-Lu Yang, Qinfeng Xu, Kai Wang.  (2024)  Pressure-Induced Ultrawidely Tunable and Ultrapure Photoluminescence in 2D Perovskites via Fluorination of Organic Cations.  CHEMISTRY OF MATERIALS,      [PMID:] [10.1021/acs.chemmater.4c01671]