2,6-Dimethylphenyl isothiocyanate - ≥98% , CAS No.19241-16-8

CAS: 19241-16-8 Cat. No.: D140566 Peso molecular: 163.24 Beilstein Registry Number: 637195 Número EC: 242-906-0

GRADE & PURITY ≥98%

Synonyms

2,6-dimethylphenylisothiocyanate | 2,6-dimethylphenyl-isothiocyanate | FT-0610704 | Z56921379 | (R)-Isoproterenol hydrochloride | 2,6-Dimethylphenyl-1-isothiocyanate | Isothiocyanic acid, 2,6-xylyl ester | 2,6-Dimethylphenyl isothiocyanate | J-802060 | Xy

Storage

Room temperature

Shipped In

Normal

Descripción general

Product Application：

2,6-Dimethylphenyl isocyanate has been used in the preparation of derivatized β-cyclodextrins, used as chiral stationary phase in normal-phase liquid chromatography, tris( 2,6-dimethylphenylimido)methylrhenium (VII), 1-(2-isopropylphenyl)-3-(2,6-dimethylphenyl)urea.

Specifications

Sinónimos

2, 6-dimethylphenylisothiocyanate | 2, 6-dimethylphenyl-isothiocyanate | FT-0610704 | Z56921379 | (R)-Isoproterenol hydrochloride | 2, 6-Dimethylphenyl-1-isothiocyanate | Isothiocyanic acid, 2, 6-xylyl ester | 2, 6-Dimethylphenyl isothiocyanate | J-802060 | Xy

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504755915
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755915
• Sonrisas canónicas: CC1=C(C(=CC=C1)C)N=C=S
• IUPAC Name: 2-isothiocyanato-1,3-dimethylbenzene
• InChIKey: UULUECCNPPJFBU-UHFFFAOYSA-N
• INCHI: 1S/C9H9NS/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3
• Isómeros SMILES: CC1=C(C(=CC=C1)C)N=C=S
• WGK Alemania: 3
• Peso molecular: 163.24
• Beilstein: 637195
• Reaxy-Rn: 637195
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=637195&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: m-Xylenes
• Alternative Parents: Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-xylene - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.
• 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

• Solubilidad: Hydrolyzes in water.
• Sensibilidad: Moisture Sensitive
• Índice de refracción: 1.625
• Punto de inflamación (°F): >230°F
• Punto de inflamación (°C): >110℃
• Punto de ebullición (°C): 247°C
• Peso molecular: 163.240 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 163.046 Da
• Monoisotopic Mass: 163.046 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 162.000
• 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