Benzylamine Hydroiodide (Low water content) - ≥98% , CAS No.45579-91-7

CAS: 45579-91-7 Cat. No.: B152887 Molecular Weight: 235.07 EC Number: 807-958-6

GRADE & PURITY ≥98%

Synonyms

Benzylamine Hydroiodide (Low water content) | SCHEMBL9324482 | T70936 | Benzylaminhydrojodid | LS-13288 | phenylmethanamine;hydroiodide | VBA57991 | MFCD28384135 | B4566 | benzylammonium iodide | Benzylamine Hydroiodide

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzylamine Hydroiodide (Low water content) | SCHEMBL9324482 | T70936 | Benzylaminhydrojodid | LS-13288 | phenylmethanamine;hydroiodide | VBA57991 | MFCD28384135 | B4566 | benzylammonium iodide | Benzylamine Hydroiodide

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CN.I
• IUPAC Name: phenylmethanamine;hydroiodide
• InChIKey: PPCHYMCMRUGLHR-UHFFFAOYSA-N
• INCHI: 1S/C7H9N.HI/c8-6-7-4-2-1-3-5-7;/h1-5H,6,8H2;1H
• Isomeric SMILES: C1=CC=C(C=C1)CN.I
• Molecular Weight: 235.07
• Reaxy-Rn: 3682485
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3682485&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 Aralkylamines Quaternary ammonium salts Organic iodide salts Monoalkylamines Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylmethylamine - Benzylamine - Aralkylamine - Quaternary ammonium salt - Organic nitrogen compound - Hydrocarbon derivative - Organic iodide salt - Organic salt - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Organic cation - 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 water
• Melt Point(°C): 178 °C
• Molecular Weight: 235.070 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 234.986 Da
• Monoisotopic Mass: 234.986 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 55.400
• 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: 2

XLogP3

References

1. P. H. Shi, W. J. Zhai, Y. J. Ma, W. H. Zheng, J. S. Li, L. Huang, Y. R. Ren, X. Peng, L. Lin, Z. B. Yan, J.-M. Liu.  (2025)  Enhancing the Performance of a Tin Halide Perovskite Photodetector through Trifluoromethyl Cation Passivation.  Journal of Physical Chemistry C,      [PMID:] [10.1021/acs.jpcc.5c03778]