4-Chloro-N-methylaniline - ≥96% , CAS No.932-96-7

CAS: 932-96-7 Cat. No.: C139458 Molecular Weight: 141.6 Beilstein Registry Number: 12(4)1168 EC Number: 213-262-8

GRADE & PURITY ≥96%

Synonyms

N-methyl-4-chloro aniline | EN300-66346 | J-800261 | p-(Methylamino)chlorobenzene | BIDD:GT0836 | N-[(2S)-2-(Dimethylamino)-3-(4-hydroxyphenyl)propyl]-N'-[(1S)-1-methyl-2-(3-thienyl)ethyl]urea | C1620 | Aniline, p-chloro-N-methyl- | 2IXY9JA2P8 | DTXSID802

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

A 2,4-dimethylaniline derivative shown to cause DNA damage

Specifications

Synonyms

N-methyl-4-chloro aniline | EN300-66346 | J-800261 | p-(Methylamino)chlorobenzene | BIDD:GT0836 | N-[(2S)-2-(Dimethylamino)-3-(4-hydroxyphenyl)propyl]-N'-[(1S)-1-methyl-2-(3-thienyl)ethyl]urea | C1620 | Aniline, p-chloro-N-methyl- | 2IXY9JA2P8 | DTXSID802

Specifications & Purity

≥96%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504754511
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754511
• Canonical Smiles: CNC1=CC=C(C=C1)Cl
• IUPAC Name: 4-chloro-N-methylaniline
• InChIKey: XCEYKKJMLOFDSS-UHFFFAOYSA-N
• INCHI: 1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
• Isomeric SMILES: CNC1=CC=C(C=C1)Cl
• WGK Germany: 3
• RTECS: CX9857900
• UN Number: 1993
• Packing Group: III
• Molecular Weight: 141.6
• Beilstein: 12(4)1168
• Reaxy-Rn: 2205846
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2205846&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Aralkylamines
          • Level6 Phenylalkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Aralkylamines
• Direct Parent: Phenylalkylamines
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Chlorobenzenes Aryl chlorides Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Secondary amine - Organopnictogen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl 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: Air sensitive
• Refractive Index: 1.58
• Flash Point(°F): 125.6 °F
• Flash Point(°C): 52 °C
• Boil Point(°C): 142 °C/40 mmHg
• Molecular Weight: 141.600 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 141.035 Da
• Monoisotopic Mass: 141.035 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 77.000
• 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

References

1. Wenfeng Zhao, Xiaoping Chi, Hu Li, Jian He, Jingxuan Long, Yufei Xu, Song Yang.  (2018)  Eco-friendly acetylcholine-carboxylate bio-ionic liquids for controllable N-methylation and N-formylation using ambient CO2 at low temperatures.  GREEN CHEMISTRY,  21  (3): (567-577).  [PMID:] [10.1039/C8GC03549K]