(S)-(-)-1-(4-Methoxyphenyl)ethylamine - ≥98% , CAS No.41851-59-6

CAS: 41851-59-6 Cat. No.: M100571 Molecular Weight: 151.21 Beilstein Registry Number: 3196456 EC Number: 609-962-1

GRADE & PURITY ≥98%

Synonyms

(S)-(-)-1-(4-Methoxyphenyl)ethylamine, ChiPros? | (S)-(-)-4-Methoxy-alpha-methylbenzylamine, >=98.0% (sum of enantiomers, GC) | (S)-1-(4-Methoxyphenyl)ethylamine | (S)-1-(4-Methoxy-phenyl)-ethylamine | (S)-1-(4-methoxyphenyl)-ethylamine | MFCD00671660 | (

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

(S)-(-)-1-(4-Methoxyphenyl)ethylamine, ChiPros? | (S)-(-)-4-Methoxy-alpha-methylbenzylamine, >=98.0% (sum of enantiomers, GC) | (S)-1-(4-Methoxyphenyl)ethylamine | (S)-1-(4-Methoxy-phenyl)-ethylamine | (S)-1-(4-methoxyphenyl)-ethylamine | MFCD00671660 | (

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C1=CC=C(C=C1)OC)N
• IUPAC Name: (1S)-1-(4-methoxyphenyl)ethanamine
• InChIKey: JTDGKQNNPKXKII-ZETCQYMHSA-N
• INCHI: 1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3/t7-/m0/s1
• Isomeric SMILES: C[C@@H](C1=CC=C(C=C1)OC)N
• WGK Germany: 3
• UN Number: 2735
• Molecular Weight: 151.21
• Beilstein: 3196456
• Reaxy-Rn: 2082836
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2082836&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Aralkylamines Alkyl aryl ethers Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Ether - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 1.533
• Specific Rotation[α]: -32 ° (neat)
• Molecular Weight: 151.210 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 151.1 Da
• Monoisotopic Mass: 151.1 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 108.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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