p-Xylylenediamine - ≥99% , CAS No.539-48-0

CAS: 539-48-0 Cat. No.: X113802 Molecular Weight: 136.19 Beilstein Registry Number: 2206190 EC Number: 208-719-3 PubChem CID: 68315

GRADE & PURITY ≥99%

Synonyms

p-Xylylendiamine | P-Xylenediamine | A937428 | CCRIS 6170 | 4-aminomethyl benzylamine | Methylamine, p-phenylenebis- | Q27278025 | UNII-FJD90IO4NH | 4-(Aminomethyl)benzylamine | BRN 2206190 | p-Xylene-alpha,alpha'-diamine | alpha,alpha'-Diamino-p-xylene |

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

p-Xylylendiamine | P-Xylenediamine | A937428 | CCRIS 6170 | 4-aminomethyl benzylamine | Methylamine, p-phenylenebis- | Q27278025 | UNII-FJD90IO4NH | 4-(Aminomethyl)benzylamine | BRN 2206190 | p-Xylene-alpha, alpha'-diamine | alpha, alpha'-Diamino-p-xylene |

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504754278
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754278
• Canonical Smiles: C1=CC(=CC=C1CN)CN
• IUPAC Name: [4-(aminomethyl)phenyl]methanamine
• InChIKey: ISKQADXMHQSTHK-UHFFFAOYSA-N
• INCHI: 1S/C8H12N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6,9-10H2
• Isomeric SMILES: C1=CC(=CC=C1CN)CN
• WGK Germany: 3
• RTECS: PF9000000
• PubChem CID: 68315
• UN Number: 3259
• Molecular Weight: 136.19
• Beilstein: 2206190
• Reaxy-Rn: 2206190

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 Aralkylamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylmethylamine - Benzylamine - Aralkylamine - 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)

CXCR4 Tclin C-X-C chemokine receptor type 4 (3338 Activities)

Discover Target: CXCR4

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

Associated Targets(non-human)

AOC3 Amine oxidase, copper containing (44 Activities)

Discover Target: AOC3

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water.
• Sensitivity: Air & Moisture Sensitive
• Boil Point(°C): 230°C
• Melt Point(°C): 60-63°C
• Molecular Weight: 136.190 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 136.1 Da
• Monoisotopic Mass: 136.1 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 73.300
• 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. Zhang Yu, Zheng Jianzhi, Li Xijuan, Wu Ying, Zhang Ke.  (2023)  Stoichiometric Imbalance-promoted Step-growth Polymerization Based on Self-accelerating Three-component Reaction.  CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,  39  (5): (822-828).  [PMID:] [10.1007/s40242-023-3173-3]

2. Zhang Jie, Ye Fan, Huo Jin-Lei, Peng Jian-Wen, Hu Rong-Rong, Tang Ben Zhong.  (2023)  Diamines, CS2 and Monoisocyanide-participated Polymerizations for Large-scale Synthesis of Polythioureas and Thioformamide.  CHINESE JOURNAL OF POLYMER SCIENCE,  41  (10): (1563-1576).  [PMID:] [10.1007/s10118-023-3019-y]

3. Xiao-bo Fu, Jia-cao Yang, Gang Zhang, Mei-lin Zhang, Xiao-jun Wang, Jie Yang.  (2023)  Tough and Excellent Heat-Resistant Semiaromatic Polyamide Elastomer Containing Hierarchical Bonds: Synthesis and Synergistic Molecular Design.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.2c04027]

4. Xiao He, Ayang Zhou, Chang Shi, Jinli Zhang, Wei Li.  (2018)  Solvent resistant nanofiltration membranes using EDA-XDA co-crosslinked poly(ether imide).  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2018.05.031]

5. Kaiqi Fan, Xiaobo Wang, Guanglu Han, Libo Niu, Xuzhao Yang, Zhigang Yin, Jian Song.  (2017)  Two-component organogels of phosphorous-based organic acids and diamine.  SOFT MATERIALS,      [PMID:] [10.1080/1539445X.2017.1333963]

6. Lihao Liu, Suiqin Li, Kai Li, Jiahui He, Yuhang Wang, Jieyu Wang, Ying Chen, Yinjie Xu, Mengxin Wang, Yongyong Cao, Xing Zhong, Jianguo Wang.  (2025)  Dynamic reconstruction Engineering of Nickel(II) carbonate hydroxide for enhanced electrocatalytic alcohol oxidation.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.163294]