Ethyl benzimidate hydrochloride - ≥97%(AT) , CAS No.5333-86-8

CAS: 5333-86-8 Cat. No.: E170842 Molecular Weight: 185.65 EC Number: 226-248-1

GRADE & PURITY ≥97%(AT)

Synonyms

Ethyl benzimidate hydrochloride | MODZVIMSNXSQIH-UHFFFAOYSA-N | NSC 2354 | EINECS 226-248-1 | NSC2354 | NSC-2354 | EN300-49167 | 3-Chloro-3-phenyl-DL-alanine | Ethyl benzimidate HCl | Benzimidic acid ethyl ester | FT-0626164 | Hexahydrophthalic acid anhyd

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

Ethyl benzimidate hydrochloride | MODZVIMSNXSQIH-UHFFFAOYSA-N | NSC 2354 | EINECS 226-248-1 | NSC2354 | NSC-2354 | EN300-49167 | 3-Chloro-3-phenyl-DL-alanine | Ethyl benzimidate HCl | Benzimidic acid ethyl ester | FT-0626164 | Hexahydrophthalic acid anhyd

Specifications & Purity

≥97%(AT)

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%(AT)

Names and Identifiers

• Pubchem Sid: 488185700
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185700
• Canonical Smiles: CCOC(=N)C1=CC=CC=C1.Cl
• IUPAC Name: ethyl benzenecarboximidate;hydrochloride
• InChIKey: MODZVIMSNXSQIH-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO.ClH/c1-2-11-9(10)8-6-4-3-5-7-8;/h3-7,10H,2H2,1H3;1H
• Isomeric SMILES: CCOC(=N)C1=CC=CC=C1.Cl
• WGK Germany: 3
• Alternate CAS: 825-60-5
• Molecular Weight: 185.65
• Reaxy-Rn: 3697589
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3697589&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: Carboximidic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Carboximidic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - 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

• Solubility: Soluble in water.
• Sensitivity: Hygroscopic
• Melt Point(°C): 115-125℃
• Molecular Weight: 185.650 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 185.061 Da
• Monoisotopic Mass: 185.061 Da
• Topological Polar Surface Area: 33.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 128.000
• 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: 2

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