3,4-Dimethoxybenzylamine - ≥97% , CAS No.5763-61-1

CAS: 5763-61-1 Cat. No.: D113397 Molecular Weight: 167.21 Beilstein Registry Number: 511575 EC Number: 227-287-7

GRADE & PURITY ≥97%

Synonyms

AKOS000120468 | W-105453 | BBL027681 | Benzylamine, 3,4-dimethoxy- | KQA442BL6W | p-Methoxy-tert-butylbenzene | veratrylamin | 4-13-00-02582 (Beilstein Handbook Reference) | JHD | (3,4-Dimethoxyphenyl)methanamine | 1,3-Diaza-spiro[4.4]nonane-2,4-dione | S

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS000120468 | W-105453 | BBL027681 | Benzylamine, 3, 4-dimethoxy- | KQA442BL6W | p-Methoxy-tert-butylbenzene | veratrylamin | 4-13-00-02582 (Beilstein Handbook Reference) | JHD | (3, 4-Dimethoxyphenyl)methanamine | 1, 3-Diaza-spiro[4.4]nonane-2, 4-dione | S

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488185787
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185787
• Canonical Smiles: COC1=C(C=C(C=C1)CN)OC
• IUPAC Name: (3,4-dimethoxyphenyl)methanamine
• InChIKey: DIVNUTGTTIRPQA-UHFFFAOYSA-N
• INCHI: 1S/C9H13NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6,10H2,1-2H3
• Isomeric SMILES: COC1=C(C=C(C=C1)CN)OC
• WGK Germany: 3
• RTECS: YX7355000
• Molecular Weight: 167.21
• Beilstein: 511575
• Reaxy-Rn: 511575
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=511575&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: Phenylmethylamines Phenoxy compounds Benzylamines Anisoles Aralkylamines Alkyl aryl ethers Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Ether - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Primary 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: Air Sensitive
• Refractive Index: 1.556
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 281-284°C
• Molecular Weight: 167.200 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• 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: 130.000
• 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