3-Chloro-5-methylaniline - ≥97% , CAS No.29027-20-1

CAS: 29027-20-1 Cat. No.: C183467 Molecular Weight: 141.60 EC Number: 813-805-4

GRADE & PURITY ≥97%

Synonyms

3-Chloro-5-methylbenzenamine; 3-Chloro-5-methylaniline; 3-Chloro-5-methylphenylamine | 3- Chloro-5-methylbenzenamine | 3-Chloro-5-methylphenylamine | 3-chloro-5-methyl-phenylamine | 3-chloro-5-methylaniline | 3-chloro-5-methyl-aniline | XUZCJDBXXYJXDD-UHF

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Chloro-5-methylbenzenamine; 3-Chloro-5-methylaniline; 3-Chloro-5-methylphenylamine | 3- Chloro-5-methylbenzenamine | 3-Chloro-5-methylphenylamine | 3-chloro-5-methyl-phenylamine | 3-chloro-5-methylaniline | 3-chloro-5-methyl-aniline | XUZCJDBXXYJXDD-UHF

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488198123
• Canonical Smiles: CC1=CC(=CC(=C1)Cl)N
• IUPAC Name: 3-chloro-5-methylaniline
• InChIKey: XUZCJDBXXYJXDD-UHFFFAOYSA-N
• INCHI: 1S/C7H8ClN/c1-5-2-6(8)4-7(9)3-5/h2-4H,9H2,1H3
• Isomeric SMILES: CC1=CC(=CC(=C1)Cl)N
• Molecular Weight: 141.60
• Reaxy-Rn: 742113
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=742113&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 Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminotoluene - Aniline or substituted anilines - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Organic nitrogen 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

Chemical and Physical Properties

• Sensitivity: Light Sensitive
• Molecular Weight: 141.600 g/mol
• XLogP3: 2.200
• 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