2-(3,4-Dimethoxyphenyl)ethyl isothiocyanate - ≥98% , CAS No.21714-25-0

CAS: 21714-25-0 Cat. No.: D300579 Peso molecular: 223.3 Número EC: 674-245-2

GRADE & PURITY ≥98%

Synonyms

3,4-Dimethoxyphenethyl isothiocyanate|21714-25-0|4-(2-Isothiocyanatoethyl)-1,2-dimethoxybenzene|2-(3,4-dimethoxyphenyl)ethyl isothiocyanate|Benzene, 4-(2-isothiocyanatoethyl)-1,2-dimethoxy-|Benzene,4-(2-isothiocyanatoethyl)-1,2-dimethoxy-|SCHEMBL1973945|D

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3, 4-Dimethoxyphenethyl isothiocyanate | 21714-25-0 | 4-(2-Isothiocyanatoethyl)-1, 2-dimethoxybenzene | 2-(3, 4-dimethoxyphenyl)ethyl isothiocyanate | Benzene, 4-(2-isothiocyanatoethyl)-1, 2-dimethoxy- | Benzene, 4-(2-isothiocyanatoethyl)-1, 2-dimethoxy- | SCHEMBL1973945 | D

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)CCN=C=S)OC
• IUPAC Name: 4-(2-isothiocyanatoethyl)-1,2-dimethoxybenzene
• InChIKey: GHYFLDWHIVKQLS-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO2S/c1-13-10-4-3-9(5-6-12-8-15)7-11(10)14-2/h3-4,7H,5-6H2,1-2H3
• Isómeros SMILES: COC1=C(C=C(C=C1)CCN=C=S)OC
• Peso molecular: 223.3
• Reaxy-Rn: 2809316
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2809316&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Anisoles Alkyl aryl ethers Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Isothiocyanate - Ether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de ebullición (°C): 151°/0.3mm
• Peso molecular: 223.290 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 223.067 Da
• Monoisotopic Mass: 223.067 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 229.000
• 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