Ethyl N-Phenylformimidate - ≥98%(GC) , CAS No.6780-49-0

CAS: 6780-49-0 Cat. No.: E156427 Molecular Weight: 149.19 Beilstein Registry Number: 12(4)371 EC Number: 229-841-3

GRADE & PURITY ≥98%(GC)

Synonyms

Ethyl phenylimidoformate # | N-Phenylformimidic Acid Ethyl Ester | EINECS 229-841-3 | UNII-RB7GBA83WH | DRDBNKYFCOLNQO-CSKARUKUSA-N | AKOS015917282 | Ethylisoformanilide | rac-(1R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one | (E)-(ETHYL N-PHENYLCARBO

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

Ethyl phenylimidoformate # | N-Phenylformimidic Acid Ethyl Ester | EINECS 229-841-3 | UNII-RB7GBA83WH | DRDBNKYFCOLNQO-CSKARUKUSA-N | AKOS015917282 | Ethylisoformanilide | rac-(1R, 5R)-4, 6, 6-trimethylbicyclo[3.1.1]hept-3-en-2-one | (E)-(ETHYL N-PHENYLCARBO

Specifications & Purity

≥98%(GC)

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488187463
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187463
• Canonical Smiles: CCOC=NC1=CC=CC=C1
• IUPAC Name: ethyl N-phenylmethanimidate
• InChIKey: DRDBNKYFCOLNQO-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO/c1-2-11-8-10-9-6-4-3-5-7-9/h3-8H,2H2,1H3
• Isomeric SMILES: CCOC=NC1=CC=CC=C1
• WGK Germany: 3
• Molecular Weight: 149.19
• Beilstein: 12(4)371
• Reaxy-Rn: 774418
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774418&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Carboximidic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Sensitivity: Light sensitive
• Refractive Index: 1.5250 - 1.5290
• Flash Point(°F): 172.4 °F
• Flash Point(°C): 78 °C
• Boil Point(°C): 215°C
• Molecular Weight: 149.190 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 149.084 Da
• Monoisotopic Mass: 149.084 Da
• Topological Polar Surface Area: 21.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 117.000
• 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