Benzylamine Hydrochloride - ≥98%(HPLC)(T) , CAS No.3287-99-8

CAS: 3287-99-8 Cat. No.: B152179 Molecular Weight: 143.61 Beilstein Registry Number: 121017 EC Number: 221-943-6

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

Benzylammonium chloride | Benzyl-Ammonium Chloride | USAF EL-82 | DTXSID70879109 | A821482 | Benzylaminehydrochloride | MLS001332428 | benzyl ammonium chloride | STR02952 | XKXHCNPAFAXVRZ-UHFFFAOYSA-N | F1905-7120 | phenyl methanamine hydrochloride | EINE

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzylammonium chloride | Benzyl-Ammonium Chloride | USAF EL-82 | DTXSID70879109 | A821482 | Benzylaminehydrochloride | MLS001332428 | benzyl ammonium chloride | STR02952 | XKXHCNPAFAXVRZ-UHFFFAOYSA-N | F1905-7120 | phenyl methanamine hydrochloride | EINE

Specifications & Purity

≥98%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 488192248
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192248
• Canonical Smiles: C1=CC=C(C=C1)CN.Cl
• IUPAC Name: phenylmethanamine;hydrochloride
• InChIKey: XKXHCNPAFAXVRZ-UHFFFAOYSA-N
• INCHI: 1S/C7H9N.ClH/c8-6-7-4-2-1-3-5-7;/h1-5H,6,8H2;1H
• Isomeric SMILES: C1=CC=C(C=C1)CN.Cl
• RTECS: DP5425000
• Molecular Weight: 143.61
• Beilstein: 121017
• Reaxy-Rn: 3594394
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3594394&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 Organopnictogen compounds Organic chloride salts Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylmethylamine - Benzylamine - Aralkylamine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - 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(non-human)

Mycobacterium tuberculosis (203094 Activities)

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

Plasmodium falciparum (966862 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 253 °C
• Molecular Weight: 143.610 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 143.05 Da
• Monoisotopic Mass: 143.05 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. Xianfeng Yue, Rong Zhang, Huairui Li, Minglei Su, Xiaobei Jin, Daochun Qin.  (2019)  Loading and Sustained Release of Benzyl Ammonium Chloride (BAC) in Nano-Clays.  Materials,  12  (22): (3780).  [PMID:31752088] [10.3390/ma12223780]

2. Li Jing, Jin Chengkai, Jiang Ruixuan, Su Jie, Tian Ting, Yin Chunyang, Meng Jiashen, Kou Zongkui, Bai Sai, Müller-Buschbaum Peter, Huang Fuzhi, Mai Liqiang, Cheng Yi-Bing, Bu Tongle.  (2024)  Homogeneous coverage of the low-dimensional perovskite passivation layer for formamidinium–caesium perovskite solar modules.  Nature Energy,      [PMID:] [10.1038/s41560-024-01667-8]