3-Chloro-2-methylaniline - ≥99% , CAS No.87-60-5

CAS: 87-60-5 Cat. No.: C107650 Molecular Weight: 141.6 Beilstein Registry Number: 471697 EC Number: 201-756-6

GRADE & PURITY ≥99%

Synonyms

2-Amino-6-chlorotoluene | 3-Chloro-2-toluidin [Czech] | AC-11451 | NCGC00091335-02 | WLN: ZR CG B1 | 1-AMINO-2-METHYL-3-CHLOROBENZENE | 3-Chloro-2-toluidin | 3-Chloro-2-methylaniline, technical, >=98.0% (GC) | BRN 0471697 | SMR001216563 | 3-Chloro-2-methy

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Amino-6-chlorotoluene | 3-Chloro-2-toluidin [Czech] | AC-11451 | NCGC00091335-02 | WLN: ZR CG B1 | 1-AMINO-2-METHYL-3-CHLOROBENZENE | 3-Chloro-2-toluidin | 3-Chloro-2-methylaniline, technical, >=98.0% (GC) | BRN 0471697 | SMR001216563 | 3-Chloro-2-methy

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180192
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180192
• Canonical Smiles: CC1=C(C=CC=C1Cl)N
• IUPAC Name: 3-chloro-2-methylaniline
• InChIKey: ZUVPLKVDZNDZCM-UHFFFAOYSA-N
• INCHI: 1S/C7H8ClN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3
• Isomeric SMILES: CC1=C(C=CC=C1Cl)N
• WGK Germany: 3
• RTECS: XU4760000
• UN Number: 3439
• Packing Group: III
• Molecular Weight: 141.6
• Beilstein: 471697
• Reaxy-Rn: 471697
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=471697&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 Chlorobenzenes Aryl chlorides Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminotoluene - Aniline or substituted anilines - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organochloride - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Alcohol; Insoluble in Ether,Benzene
• Sensitivity: air sensitive
• Refractive Index: 1.589
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 245°C
• Melt Point(°C): 2°C
• Molecular Weight: 141.600 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 141.035 Da
• Monoisotopic Mass: 141.035 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