3-Iodo-4-methylaniline - ≥98% , CAS No.35944-64-0

CAS: 35944-64-0 Cat. No.: I157695 Molecular Weight: 233.05 Beilstein Registry Number: 12(2)533 EC Number: 252-803-2

GRADE & PURITY ≥98%

Synonyms

p-Toluidine, 3-iodo- | 3-iodo-4-methyl-phenylamine | I0717 | BRN 2353567 | EINECS 252-803-2 | SCHEMBL18144 | RRUDMHNAMZFNEK-UHFFFAOYSA-N | 3-iodo-p-toluidin;3-iodo-p-toluidine;(3-iodo-4-methyl-phenyl)amine | MFCD00047843 | 3-Iodo-4-methylphenyl amine | 3-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

p-Toluidine, 3-iodo- | 3-iodo-4-methyl-phenylamine | I0717 | BRN 2353567 | EINECS 252-803-2 | SCHEMBL18144 | RRUDMHNAMZFNEK-UHFFFAOYSA-N | 3-iodo-p-toluidin;3-iodo-p-toluidine;(3-iodo-4-methyl-phenyl)amine | MFCD00047843 | 3-Iodo-4-methylphenyl amine | 3-

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187593
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187593
• Canonical Smiles: CC1=C(C=C(C=C1)N)I
• IUPAC Name: 3-iodo-4-methylaniline
• InChIKey: RRUDMHNAMZFNEK-UHFFFAOYSA-N
• INCHI: 1S/C7H8IN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
• Isomeric SMILES: CC1=C(C=C(C=C1)N)I
• WGK Germany: 3
• RTECS: XU7700000
• Molecular Weight: 233.05
• Beilstein: 12(2)533
• Reaxy-Rn: 2353567
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2353567&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 Iodobenzenes Aryl iodides Primary amines Organopnictogen compounds Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminotoluene - Aniline or substituted anilines - Iodobenzene - Halobenzene - Aryl iodide - Aryl halide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organoiodide - 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: Air & Light Sensitive
• Melt Point(°C): 32 °C
• Molecular Weight: 233.050 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 232.97 Da
• Monoisotopic Mass: 232.97 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