4-Methylbenzylamine - ≥98% , CAS No.104-84-7

CAS: 104-84-7 Cat. No.: M158669 Molecular Weight: 121.18 Beilstein Registry Number: 956670 EC Number: 203-243-2

GRADE & PURITY ≥98%

Synonyms

4-Methylbenzylamine, purum, >=97.0% (GC) | AKOS000120767 | D77926 | p-Xylylamine | 4-methyl benzylamine | p-methyl benzyl amine | EN300-16222 | STL299663 | p-tolylmethanamine | (4-Methylphenyl)methanamine | InChI=1/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Methylbenzylamine, purum, >=97.0% (GC) | AKOS000120767 | D77926 | p-Xylylamine | 4-methyl benzylamine | p-methyl benzyl amine | EN300-16222 | STL299663 | p-tolylmethanamine | (4-Methylphenyl)methanamine | InChI=1/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H, 6, 9H2,

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183709
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183709
• Canonical Smiles: CC1=CC=C(C=C1)CN
• IUPAC Name: (4-methylphenyl)methanamine
• InChIKey: HMTSWYPNXFHGEP-UHFFFAOYSA-N
• INCHI: 1S/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)CN
• WGK Germany: 3
• Molecular Weight: 121.18
• Beilstein: 956670
• Reaxy-Rn: 956670
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=956670&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Toluenes Aralkylamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylmethylamine - Benzylamine - Aralkylamine - Toluene - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Description: 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

Associated Targets(Human)

PRSS1 Tclin Trypsin I (2306 Activities)

Discover Target: PRSS1

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

PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)

Discover Target: PNMT

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.
• Sensitivity: Air Sensitive;Light Sensitive
• Refractive Index: 1.53
• Flash Point(°F): 167 °F
• Flash Point(°C): 75 °C
• Boil Point(°C): 196-197℃
• Melt Point(°C): 12-13℃
• Molecular Weight: 121.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 121.089 Da
• Monoisotopic Mass: 121.089 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 72.600
• 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. Haijing Gao, Yajie Chen, Huali Li, Fangfang Zhang, Guohui Tian.  (2019)  Hierarchical Cu7S4-Cu9S8 heterostructure hollow cubes for photothermal aerobic oxidation of amines.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2019.01.137]

2. Jun Dai, Juan Yang, Xiaohan Wang, Lei Zhang, Yingjie Li.  (2015)  Enhanced visible-light photocatalytic activity for selective oxidation of amines into imines over TiO2(B)/anatase mixed-phase nanowires.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2015.04.232]

3. Zhizhu Yue, Yonghe Yu, Tianjun Hu, Ying Wang, Lulu Cao, Yanxia Zhang, Yuhong Chang, Linjuan Pei, Jianfeng Jia.  (2024)  One-step solvothermal formation of Cu - Doped Cu2WO4(OH)2 nanocatalysts for efficient photocatalytic amine oxidation coupling.  Materials Today Chemistry,      [PMID:] [10.1016/j.mtchem.2024.101932]

4. Xiaolu Zhou, Honggang Zhang, Jiari He, Difei Xiao, Zeyan Wang, Peng Wang, Zhaoke Zheng, Hefeng Cheng, Ying Dai, Baibiao Huang, Yuanyuan Liu.  (2025)  Hydroxylation of organic ligand during the synthesis of Bi-based MOFs resulting in extended light absorption and enhanced photocatalytic activity.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.168906]

5. Tao Guo, Danjun Mao, Xiufeng Lu, Wenhao Ma, Heyun Fu, Huan He, Cheng Sun, Shourong Zheng, Zhifeng Jiang, Xiaolei Qu.  (2025)  Interfacial chemical bond accelerating atomic-level charge transfer in step-scheme α-Fe2O3/PbBiO2I for efficient photoconversion of amines to imines.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:40349385] [10.1016/j.jcis.2025.137839]