3,4-Dimethylbenzylamine - ≥98%(GC) , CAS No.102-48-7

CAS: 102-48-7 Cat. No.: D132092 Molecular Weight: 135.21 EC Number: 203-034-6

GRADE & PURITY ≥98%(GC)

Synonyms

3,4-dimethylbenzyl amine | AM20020095 | AS-15743 | Benzylamine, 3,4-dimethyl- | EINECS 203-034-6 | 3,4-dimethyl benzylamine | AKOS000163797 | SCHEMBL39710 | (3,4-Dimethylphenyl)methanamine # | D4497 | STK503366 | (3,4-Dimethylphenyl)methanamine | Benzenem

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

3, 4-dimethylbenzyl amine | AM20020095 | AS-15743 | Benzylamine, 3, 4-dimethyl- | EINECS 203-034-6 | 3, 4-dimethyl benzylamine | AKOS000163797 | SCHEMBL39710 | (3, 4-Dimethylphenyl)methanamine # | D4497 | STK503366 | (3, 4-Dimethylphenyl)methanamine | Benzenem

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488183870
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183870
• Canonical Smiles: CC1=C(C=C(C=C1)CN)C
• IUPAC Name: (3,4-dimethylphenyl)methanamine
• InChIKey: PXNRCZQMDSDSHJ-UHFFFAOYSA-N
• INCHI: 1S/C9H13N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,6,10H2,1-2H3
• Isomeric SMILES: CC1=C(C=C(C=C1)CN)C
• Molecular Weight: 135.21
• Reaxy-Rn: 1446672
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1446672&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: o-Xylenes Benzylamines Aralkylamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-xylene - Xylene - Phenylmethylamine - Benzylamine - Aralkylamine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 1.54
• Flash Point(°C): 94 °C
• Boil Point(°C): 50 °C/0.02 mmHg
• Molecular Weight: 135.210 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 135.105 Da
• Monoisotopic Mass: 135.105 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 101.000
• 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