3-Amino-4-methylbenzeneboronic acid(contains varying amounts of Anhydride) - ≥98% , CAS No.22237-12-3

CAS: 22237-12-3 Cat. No.: A120097 Molecular Weight: 150.98 EC Number: 681-828-5

GRADE & PURITY ≥98%

Synonyms

AMY963 | DTXSID00372254 | A22268 | SY022542 | AB08081 | AKOS006228020 | 3-amino4methyl phenyl boronic acid | 3-amino-4-methyl phenyl boronic acid | MFCD01074640 | EN300-316752 | Z1201620793 | 3-AMINO-P-TOLYLBORONIC ACID | STR09172 | FT-0614988 | Boronic a

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AMY963 | DTXSID00372254 | A22268 | SY022542 | AB08081 | AKOS006228020 | 3-amino4methyl phenyl boronic acid | 3-amino-4-methyl phenyl boronic acid | MFCD01074640 | EN300-316752 | Z1201620793 | 3-AMINO-P-TOLYLBORONIC ACID | STR09172 | FT-0614988 | Boronic a

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192932
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192932
• Canonical Smiles: B(C1=CC(=C(C=C1)C)N)(O)O
• IUPAC Name: (3-amino-4-methylphenyl)boronic acid
• InChIKey: PLTGUDDQNWJILD-UHFFFAOYSA-N
• INCHI: 1S/C7H10BNO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,9H2,1H3
• Isomeric SMILES: B(C1=CC(=C(C=C1)C)N)(O)O
• Molecular Weight: 150.98
• Reaxy-Rn: 2965032
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2965032&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotoluenes
• Alternative Parents: Aniline and substituted anilines Boronic acids Organic metalloid salts Primary amines Organopnictogen compounds Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminotoluene - Aniline or substituted anilines - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Primary amine - Organonitrogen compound - Organoboron compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino group.
• 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

• Melt Point(°C): 250°C
• Molecular Weight: 150.970 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 151.08 Da
• Monoisotopic Mass: 151.08 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 132.000
• 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

XLogP3

References

1. Yunfan Qiao, Rushi Zhao, Min Zhang, Hongyang Zhang, Yuerong Wang, Ping Hu.  (2019)  Phenylboronic acid derivative-modified (6,5) single-wall carbon nanotube probes for detecting glucose and hydrogen peroxide.  RSC Advances,  9  (4): (2258-2267).  [PMID:35516097] [10.1039/C8RA09272A]

2. Wenyu Bai, Chenglong Li, Feng Pan, Yu Luo, Tongtong Gao, Di Yu, Xiaorui Wang, Han Sun, Shuang Wang.  (2024)  High stability supercapacitors based on MXene/Spherical g-PPy composite electrodes.  ELECTROCHIMICA ACTA,      [PMID:] [10.1016/j.electacta.2024.144300]

3. Wenyu Bai, Guangpeng Ma, Xinpu Zhou, Tongtong Gao, Yu Luo, Di Yu, Shuang Wang.  (2024)  Highly stable MXene/g-PPy@sulfonated cellulose composite electrodes for flexible supercapacitors.  Journal of Energy Storage,      [PMID:] [10.1016/j.est.2024.111743]