2-Methoxy-5-methylphenyl isothiocyanate - ≥95% , CAS No.190774-56-2

CAS: 190774-56-2 Cat. No.: B301165 Peso molecular: 179.24 Beilstein Registry Number: 6919550 Número EC: 621-929-3

GRADE & PURITY ≥95%

Synonyms

190774-56-2|2-Methoxy-5-methylphenyl isothiocyanate|2-Isothiocyanato-1-methoxy-4-methylbenzene|Benzene, 2-isothiocyanato-1-methoxy-4-methyl-|2-methoxy-5-methylphenylisothiocyanate|MFCD00041083|2-Methoxy-5-methylphenyl isothiocyanate,|2-Methoxy-5-methylphe

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

190774-56-2 | 2-Methoxy-5-methylphenyl isothiocyanate | 2-Isothiocyanato-1-methoxy-4-methylbenzene | Benzene, 2-isothiocyanato-1-methoxy-4-methyl- | 2-methoxy-5-methylphenylisothiocyanate | MFCD00041083 | 2-Methoxy-5-methylphenyl isothiocyanate, | 2-Methoxy-5-methylphe

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504759472
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759472
• Sonrisas canónicas: CC1=CC(=C(C=C1)OC)N=C=S
• IUPAC Name: 2-isothiocyanato-1-methoxy-4-methylbenzene
• InChIKey: CYKFAZDMLSXWKZ-UHFFFAOYSA-N
• INCHI: 1S/C9H9NOS/c1-7-3-4-9(11-2)8(5-7)10-6-12/h3-5H,1-2H3
• Isómeros SMILES: CC1=CC(=C(C=C1)OC)N=C=S
• WGK Alemania: 3
• Peso molecular: 179.24
• Beilstein: 6919550
• Reaxy-Rn: 6919550
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6919550&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyanilines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Toluenes Alkyl aryl ethers Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Toluene - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organic nitrogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group.
• 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

• Sensibilidad: Air sensitive
• Índice de refracción: 1.632(lit.)
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): 288 °C(lit.)
• Peso molecular: 179.240 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 179.04 Da
• Monoisotopic Mass: 179.04 Da
• Topological Polar Surface Area: 53.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 189.000
• 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