3-Aminobenzylamine - ≥98%(GC) , CAS No.4403-70-7

CAS: 4403-70-7 Cat. No.: A151635 Molecular Weight: 122.17 Beilstein Registry Number: 14(3)302 EC Number: 412-230-2

GRADE & PURITY ≥98%(GC)

Synonyms

AS-10843 | W-202768 | EN300-62713 | STL146682 | EC 412-230-2 | MFCD00078355 | 3-Aminobenzylamine, 99% | AKOS005721114 | A25054 | SCHEMBL79460 | ZDBWYUOUYNQZBM-UHFFFAOYSA-N | 3-Aminobenzylamine | 3-(aminomethyl)aniline | alpha-Amino-m-toluidine | 1,3-diami

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AS-10843 | W-202768 | EN300-62713 | STL146682 | EC 412-230-2 | MFCD00078355 | 3-Aminobenzylamine, 99% | AKOS005721114 | A25054 | SCHEMBL79460 | ZDBWYUOUYNQZBM-UHFFFAOYSA-N | 3-Aminobenzylamine | 3-(aminomethyl)aniline | alpha-Amino-m-toluidine | 1, 3-diami

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488194937
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194937
• Canonical Smiles: C1=CC(=CC(=C1)N)CN
• IUPAC Name: 3-(aminomethyl)aniline
• InChIKey: ZDBWYUOUYNQZBM-UHFFFAOYSA-N
• INCHI: 1S/C7H10N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,8-9H2
• Isomeric SMILES: C1=CC(=CC(=C1)N)CN
• WGK Germany: 3
• Molecular Weight: 122.17
• Beilstein: 14(3)302
• Reaxy-Rn: 2078674
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2078674&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 Aniline and substituted anilines Aralkylamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Air sensitive
• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 134°C/4mmHg(lit.)
• Melt Point(°C): 41-45°C
• Molecular Weight: 122.170 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 122.084 Da
• Monoisotopic Mass: 122.084 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 83.000
• 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. Haixiao Wang, Lixin Dai, Danxia Chai, Yi Ding, Hengbin Zhang, Jun Tang.  (2019)  Recyclable and tear-resistant all-in-one supercapacitor with dynamic electrode/electrolyte interface.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:31771869] [10.1016/j.jcis.2019.11.038]

2. Hanchao Liu, Hao Zhang, Hao Wang, Xin Huang, Guangsu Huang, Jinrong Wu.  (2019)  Weldable, malleable and programmable epoxy vitrimers with high mechanical properties and water insensitivity.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2019.02.177]

3. Jie Qian, Yawen Li, Yifan Shen, Xiangqing Zhao, Chong Wu, Hao Gu, Zhipeng Zhang, Yanfeng Chen, Bo Cai, Junmin Xia, Wei Shen, Kun Cao, Lihui Liu, Lijun Zhang, Gang Cheng, Shufen Chen, Guichuan Xing, Wei Huang.  (2024)  Dion–Jacobson-Phase 2D Sn-Based Perovskite Comprising a High Dipole Moment of π-Conjugated Short-Chain Organic Spacers for High-Performance Solar Cell Applications.  ACS Nano,      [PMID:38825792] [10.1021/acsnano.4c02076]