3-Bromo-4-methylaniline - ≥98% , CAS No.7745-91-7

CAS: 7745-91-7 Cat. No.: B122480 Molecular Weight: 186.05 Beilstein Registry Number: 1562057 EC Number: 231-807-8

GRADE & PURITY ≥98%

Synonyms

NSC 71795 (hydrochloride) | 3-bromo-4-methylbenzenamine | AM20060860 | 3-Bromo-p-toluidine | STK762574 | 3-bromo-4-methylphenylamine | 3-Bromo-4-methyl-phenylamine | 4-12-00-01991 (Beilstein Handbook Reference) | F0001-1998 | WLN: ZR CE D1 | 3-Bromo-4-met

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Product Application:

3-Bromo-4-methylaniline may be used in the synthesis of 1,7-dihalo Tröger′s base isomers. It is suitable for use to investigate the reactions of distonic 4-(N,N,N-trimethylammonium)-2-methylphenyl and 5-(N,N,N-trimethylammonium)-2-methylphenyl radical cations with O2 by ion-trap mass spectrometry.

Specifications

Synonyms

NSC 71795 (hydrochloride) | 3-bromo-4-methylbenzenamine | AM20060860 | 3-Bromo-p-toluidine | STK762574 | 3-bromo-4-methylphenylamine | 3-Bromo-4-methyl-phenylamine | 4-12-00-01991 (Beilstein Handbook Reference) | F0001-1998 | WLN: ZR CE D1 | 3-Bromo-4-met

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504755585
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755585
• Canonical Smiles: CC1=C(C=C(C=C1)N)Br
• IUPAC Name: 3-bromo-4-methylaniline
• InChIKey: GRXMMIBZRMKADT-UHFFFAOYSA-N
• INCHI: 1S/C7H8BrN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
• Isomeric SMILES: CC1=C(C=C(C=C1)N)Br
• WGK Germany: 3
• RTECS: XU4375000
• Molecular Weight: 186.05
• Beilstein: 1562057
• Reaxy-Rn: 1562057
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1562057&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 Bromobenzenes Aryl bromides Primary amines Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminotoluene - Aniline or substituted anilines - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organobromide - Organohalogen 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

• Solubility: Insoluble in water.
• Sensitivity: light & air sensitive
• Refractive Index: 1.6115
• Flash Point(°F): 235.4 °F
• Flash Point(°C): >110°C(230°F)
• Boil Point(°C): 139°C/17mmHg
• Melt Point(°C): 25-28°C
• Molecular Weight: 186.050 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 184.984 Da
• Monoisotopic Mass: 184.984 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 94.900
• 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. Xue Zhang, Xu Tong, Zhiqi Zhou, Changhai Zhang, Tiandong Zhang, Wenju Wu, Chao Wang, Shuya Fu, Chao Yin, Qingguo Chi.  (2026)  Manipulating Polymer Side-Chain Configuration via Substituent Steric Hindrance for Enhanced High-Temperature Capacitive Energy Storage Performance.  ADVANCED FUNCTIONAL MATERIALS,      [PMID:] [10.1002/adfm.202530435]