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

CAS: 30806-83-8 Cat. No.: E169460 Molecular Weight: 191.18 EC Number: 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

Overview

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

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

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488190510
• Canonical Smiles: 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
• Isomeric SMILES: CCOC(=O)C1=CC=C(C=C1)N=C=O
• WGK Germany: 3
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Hydrolyses in water
• Sensitivity: Moisture Sensitive；Air sensitive
• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 118-119°/0.8mm
• Melt Point(°C): 28-32°C
• Molecular Weight: 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