4-Fluoro-α-methylbenzylamine - ≥97% , CAS No.403-40-7

CAS: 403-40-7 Cat. No.: F122770 Molecular Weight: 139.17 Beilstein Registry Number: 2802417 EC Number: 206-958-8

GRADE & PURITY ≥97%

Synonyms

2-Amino-6-methyl-4-pyrimidol | Z90122603 | A18743 | Remid | BCP12200 | 4-Fluoro- | 4-Fluoro-alpha-methylbenzylamine | 4-Fluoro-a-methylbenzylamine | dl-4-fluoro-alpha-methylbenzylamine | A6407 | DTXSID80960739 | AM61962 | InChI=1/C8H10FN/c1-6(10)7-2-4-8(9

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Used in the synthesis of novel thioureas with diuretic and saluretic activity.

Specifications

Synonyms

2-Amino-6-methyl-4-pyrimidol | Z90122603 | A18743 | Remid | BCP12200 | 4-Fluoro- | 4-Fluoro-alpha-methylbenzylamine | 4-Fluoro-a-methylbenzylamine | dl-4-fluoro-alpha-methylbenzylamine | A6407 | DTXSID80960739 | AM61962 | InChI=1/C8H10FN/c1-6(10)7-2-4-8(9

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504756892
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756892
• Canonical Smiles: CC(C1=CC=C(C=C1)F)N
• IUPAC Name: 1-(4-fluorophenyl)ethanamine
• InChIKey: QGCLEUGNYRXBMZ-UHFFFAOYSA-N
• INCHI: 1S/C8H10FN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3
• Isomeric SMILES: CC(C1=CC=C(C=C1)F)N
• WGK Germany: 3
• Molecular Weight: 139.17
• Beilstein: 2802417
• Reaxy-Rn: 2802417
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2802417&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aralkylamines Aryl fluorides Organopnictogen compounds Organofluorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aralkylamine - Fluorobenzene - Aryl halide - Aryl fluoride - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Refractive Index: 1.502
• Flash Point(°F): 154.4 °F
• Flash Point(°C): 68℃(154°F)
• Boil Point(°C): 76°C/22mmHg
• Molecular Weight: 139.170 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• 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: 97.400
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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. Chen Biao, Huang Wenhuan, Zhang Guoqing.  (2023)  Observation of Chiral-selective room-temperature phosphorescence enhancement via chirality-dependent energy transfer.  Nature Communications,  14  (1): (1-8).  [PMID:36934094] [10.1038/s41467-023-37157-w]

2. Li-Qin Yu, Rui-Xue Liang, Juan Chen, Sheng-Ming Xie, Bang-Jin Wang, Jun-Hui Zhang, Li-Ming Yuan.  (2024)  Preparation and evaluation of a 1,1′-bi-2-naphthol-based chiral macrocycle bonded silica chiral stationary phase for high performance liquid chromatography.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:39133951] [10.1016/j.chroma.2024.465231]

3. Longtao Du, Jianhua Liao, Kegui Li, Yuge Chang, Qiang Huang, Xiaoyan Gan, Liling Guo, Hanxing Liu.  (2025)  Preparation of high-performance quasi-two-dimensional (Q-2D) perovskite solar cells by fluorinated benzylamine groups at different substitution positions.  PHYSICAL CHEMISTRY CHEMICAL PHYSICS,      [PMID:39935363] [10.1039/D4CP04357J]

4. Zicheng Li, Xinyu Duan, Hanting Meng, Tao Man, Nan Gong, Lin-Han Li, Zehui Zhou, Can Wang, Gongxun Bai, Zhi Chen, Zhenhuang Su, Xingyu Gao, Xiaofeng Liu, Weidong Shen, Wei Qin, Peng Gao, YuHuang Wang, Lijun Zhang, Ping-Heng Tan, Hailong Chen, Jianrong Qiu, Yuanhui Sun, Beibei Xu.  (2026)  Abnormal Chiral Coupling for Efficient and Stable Reduced-Dimensional Perovskite Emitters.  ACS Nano,      [PMID:] [10.1021/acsnano.5c18306]