4-Fluoroaniline - ≥99% , CAS No.371-40-4

CAS: 371-40-4 Cat. No.: F103204 Molecular Weight: 111.12 Beilstein Registry Number: 742030 EC Number: 206-735-5

GRADE & PURITY ≥99%

Synonyms

AI3-52386 | AKOS000119114 | para-Fluoroaniline | 4-fluoranylaniline | UN 2944 | (4-fluorophenyl)amine | (4-fluorophenyl)-amine | 4-fluoroanilin | Fluoroaniline, p- | 1,4-fluorobenzenamine | 4-FLUOROANILINE | 4-fluoro-aniline | CHEBI:28546 | F2190-0427 | P

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

FedEx DG Service

Overview

Intermediate for the production of Flumazenil

Specifications

Synonyms

AI3-52386 | AKOS000119114 | para-Fluoroaniline | 4-fluoranylaniline | UN 2944 | (4-fluorophenyl)amine | (4-fluorophenyl)-amine | 4-fluoroanilin | Fluoroaniline, p- | 1, 4-fluorobenzenamine | 4-FLUOROANILINE | 4-fluoro-aniline | CHEBI:28546 | F2190-0427 | P

Specifications & Purity

≥99%

Storage

Room temperature, Argon charged, Desiccated, Cool

Shipped In

FedEx DG Service

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 508809416
• Canonical Smiles: C1=CC(=CC=C1N)F
• IUPAC Name: 4-fluoroaniline
• InChIKey: KRZCOLNOCZKSDF-UHFFFAOYSA-N
• INCHI: 1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
• Isomeric SMILES: C1=CC(=CC=C1N)F
• WGK Germany: 1
• RTECS: BY1575000
• UN Number: 2941
• Packing Group: III
• Molecular Weight: 111.12
• Beilstein: 742030
• Reaxy-Rn: 742030
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=742030&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Fluorobenzenes Aryl fluorides Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• External Descriptors: primary arylamine - fluoroaniline

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

Associated Targets(non-human)

Oryctolagus cuniculus (11301 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water. Soluble in chloroform and methanol.
• Sensitivity: Air sensitive
• Refractive Index: 1.539
• Flash Point(°F): 165.2 °F
• Flash Point(°C): 74 °C
• Boil Point(°C): 187°C
• Melt Point(°C): -1.9°C
• Molecular Weight: 111.120 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 111.048 Da
• Monoisotopic Mass: 111.048 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 66.900
• 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

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2. Shichao Xu, Xiaojing Zeng, Songlin Dai, Jing Wang, Yuxiang Chen, Jie Song, Yunfei Shi, Xian Cheng, Shengliang Liao, Zhendong Zhao.  (2020)  Turpentine Derived Secondary Amines for Sustainable Crop Protection: Synthesis, Activity Evaluation and QSAR Study.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:32975941] [10.1021/acs.jafc.0c01909]

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6. Zhuowei Du, Zhu Ma, Tangjie Yu, Zhangfeng Huang, Wei You, Yi Chen, Junbo Yang, Hao Du, Qian Zhang, Yixian Li, Lihong Bai, Yanlin Li, Guoming Li, Shanyue Hou, Yan Xiang, Jian Yu, Cheng Huang, Kuan Sun, Wei Long.  (2024)  Regulation of Lead Iodide Crystallization and Distribution for Efficient Perovskite Solar Cells.  ACS Applied Materials & Interfaces,      [PMID:39229717] [10.1021/acsami.4c10862]

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