3,4-Dimethoxyaniline - ≥98%(GC) , CAS No.6315-89-5

CAS: 6315-89-5 Cat. No.: D154338 Molecular Weight: 153.18 Beilstein Registry Number: 743399 EC Number: 228-647-6

GRADE & PURITY ≥98%(GC)

Synonyms

4-Aminoveratrol | 4-Aminoveratrole | 4-amino-veratrole | 3,4-dimethoxy phenylamine | 4-amino-1,2-dimethoxybenzene | AC-907/25014217 | InChI=1/C8H11NO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,9H2,1-2H3 | 3,4-dimethoxylaniline | NSC21033 | NSC-21033 | Z1245635761

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Aminoveratrol | 4-Aminoveratrole | 4-amino-veratrole | 3, 4-dimethoxy phenylamine | 4-amino-1, 2-dimethoxybenzene | AC-907/25014217 | InChI=1/C8H11NO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H, 9H2, 1-2H3 | 3, 4-dimethoxylaniline | NSC21033 | NSC-21033 | Z1245635761

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488182783
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182783
• Canonical Smiles: COC1=C(C=C(C=C1)N)OC
• IUPAC Name: 3,4-dimethoxyaniline
• InChIKey: LGDHZCLREKIGKJ-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,9H2,1-2H3
• Isomeric SMILES: COC1=C(C=C(C=C1)N)OC
• WGK Germany: 3
• RTECS: BX4550000
• Molecular Weight: 153.18
• Beilstein: 743399
• Reaxy-Rn: 743399
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=743399&ln=

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 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 - Aniline or substituted anilines - Alkyl aryl ether - Ether - Primary amine - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - 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

• Solubility: Slightly soluble in water
• Flash Point(°F): 230 °F
• Flash Point(°C): >110°C
• Boil Point(°C): 174-176°C
• Melt Point(°C): 86-90°C
• Molecular Weight: 153.180 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 153.079 Da
• Monoisotopic Mass: 153.079 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 119.000
• 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. Yan Ding, Kangping Cui, Xueyan Liu, Qijun Xie, Zhi Guo, Yihan Chen.  (2022)  Lignin peroxidase-catalyzed direct oxidation of trace organic pollutants through a long-range electron transfer mechanism: Using propranolol as an example.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:35228075] [10.1016/j.jhazmat.2022.128544]

2. Hui Chai, Xinhua Wang, Xuyun Yang, Tao Meng, Yiqi Cheng, Waheed Ur Rehman.  (2021)  Effect of new nonionic curing agent on curing kinetics and mechanical properties of epoxy resin.  POLYMERS FOR ADVANCED TECHNOLOGIES,  33  (1): (380-391).  [PMID:] [10.1002/pat.5523]

3. Kaiqi Wang, Zhenpeng Zhang, Su Li, Haibo Zhang, Nailin Yue, Jinhui Pang, Zhenhua Jiang.  (2021)  Side-Chain-Type Anion Exchange Membranes Based on Poly(arylene ether sulfone)s Containing High-Density Quaternary Ammonium Groups.  ACS Applied Materials & Interfaces,      [PMID:33979135] [10.1021/acsami.1c00889]