Ethyl 4-isocyanatobenzoate - ≥97% , CAS No.30806-83-8

CAS: 30806-83-8 Cat. No.: E169460 Peso molecular: 191.18 Número EC: 250-344-2

GRADE & PURITY ≥97%

Synonyms

4-Ethoxycarbonyphenyl isocyanate | Ethyl para-isocyanatobenzoate | SCHEMBL76337 | Zopiclone, British Pharmacopoeia (BP) Reference Standard | SY078907 | AS-64810 | MFCD00002027 | 4-isocyanato-benzoic acid ethyl ester | 1219802-91-1 | J-521033 | BB 0254495

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

Product Application:

Ethyl 4-isocyanatobenzoate was used in the preparation of cellulose carbamate and ester derivatives. It was also used in the preparation of ethyl 4-(3-(4-oxo-6-tridecyl-1,4-dihydropyrimidin-2-yl)ureido)benzoate and ethyl 4-(2-oxocyclohexanecarboxamido)benzoate.

Specifications

Sinónimos

4-Ethoxycarbonyphenyl isocyanate | Ethyl para-isocyanatobenzoate | SCHEMBL76337 | Zopiclone, British Pharmacopoeia (BP) Reference Standard | SY078907 | AS-64810 | MFCD00002027 | 4-isocyanato-benzoic acid ethyl ester | 1219802-91-1 | J-521033 | BB 0254495

Especificaciones y pureza

≥97%

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

≥97%

Nombres e identificadores

• Pubchem Sid: 488190510
• Sonrisas canónicas: CCOC(=O)C1=CC=C(C=C1)N=C=O
• IUPAC Name: ethyl 4-isocyanatobenzoate
• InChIKey: CFEPCPHKICBCJV-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO3/c1-2-14-10(13)8-3-5-9(6-4-8)11-7-12/h3-6H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=CC=C(C=C1)N=C=O
• WGK Alemania: 3
• Peso molecular: 191.18
• Reaxy-Rn: 882021
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=882021&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Isocyanates Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Carboxylic acid ester - Isocyanate - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: Hydrolyses in water
• Sensibilidad: Moisture Sensitive；Air sensitive
• Punto de inflamación (°F): >230 °F
• Punto de inflamación (°C): >110 °C
• Punto de ebullición (°C): 118-119°/0.8mm
• Punto de fusión (°C): 28-32°C
• Peso molecular: 191.180 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 191.058 Da
• Monoisotopic Mass: 191.058 Da
• Topological Polar Surface Area: 55.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 238.000
• 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