3-Methylbenzylamine - ≥97%(GC) , CAS No.100-81-2

CAS: 100-81-2 Cat. No.: M158668 Molecular Weight: 121.18 Beilstein Registry Number: 12(4)2565 EC Number: 202-890-8

GRADE & PURITY ≥97%(GC)

Synonyms

M1274 | m-Tolylmethanamine | JRQ2PCL7ZU | 3-tolylmethylamine | 3-Methylbenzyl amine | alpha-Amino-m-xylene | AM83138 | 3-Methylbenzylamine, 98% | CK2411 | 3-methyl-benzylamin | m-Methylbenzylamine | BB 0253725 | DTXSID3059218 | MFCD00008118 | Benzylamine,

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

3-Methylbenzylamine ({(3-chlorophenyl)methanamine}) has been used as a templating agent in the synthesis of amine-templated materials containing two-dimensional lithium beryllofluoride sheets of the stoichiometry [LiBeF(4)](-).It has also been used to study the chromatographic behavior of a series of substituted aniline and pyridine basic compounds on C18 bonded silica.

Specifications

Synonyms

M1274 | m-Tolylmethanamine | JRQ2PCL7ZU | 3-tolylmethylamine | 3-Methylbenzyl amine | alpha-Amino-m-xylene | AM83138 | 3-Methylbenzylamine, 98% | CK2411 | 3-methyl-benzylamin | m-Methylbenzylamine | BB 0253725 | DTXSID3059218 | MFCD00008118 | Benzylamine,

Specifications & Purity

≥97%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 504754017
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754017
• Canonical Smiles: CC1=CC(=CC=C1)CN
• IUPAC Name: (3-methylphenyl)methanamine
• InChIKey: RGXUCUWVGKLACF-UHFFFAOYSA-N
• INCHI: 1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3
• Isomeric SMILES: CC1=CC(=CC=C1)CN
• WGK Germany: 3
• Molecular Weight: 121.18
• Beilstein: 12(4)2565
• Reaxy-Rn: 507474
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=507474&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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Refractive Index: 1.54
• Flash Point(°F): 177.8 °F
• Flash Point(°C): 81 °C
• Boil Point(°C): 206 °C
• 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: 80.600
• 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. 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]