4,5-Dimethoxy-2-methylaniline - Moligand™, ≥98% , CAS No.41864-45-3

CAS: 41864-45-3 Cat. No.: D696980 Molecular Weight: 167.21 EC Number: 674-249-4 PubChem CID: 266585

GRADE & PURITY Moligand™, ≥98%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

Moligand™, ≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1N)OC)OC
• IUPAC Name: 4,5-dimethoxy-2-methylaniline
• InChIKey: BLAYBVPASDNLJM-UHFFFAOYSA-N
• INCHI: 1S/C9H13NO2/c1-6-4-8(11-2)9(12-3)5-7(6)10/h4-5H,10H2,1-3H3
• Isomeric SMILES: CC1=CC(=C(C=C1N)OC)OC
• PubChem CID: 266585
• Molecular Weight: 167.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Methoxyanilines Aminophenyl ethers Phenoxy compounds Anisoles Aminotoluenes Alkyl aryl ethers Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Aminotoluene - Aniline or substituted anilines - Alkyl aryl ether - Toluene - Ether - Organic nitrogen compound - Primary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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
• Melt Point(°C): 108-110°
• Molecular Weight: 167.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 167.095 Da
• Monoisotopic Mass: 167.095 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 140.000
• 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