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

CAS: 5333-86-8 Cat. No.: E170842 Summenformel: C₉H₁₂ClNO Molekulargewicht: 185.65 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥97%(AT)

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥97%(AT)

Namen und Kennungen

• Pubchem Sid: 488185700
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185700
• Kanonisches Lächeln: 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
• Isomere SMILES: CCOC(=N)C1=CC=CC=C1.Cl
• WGK Deutschland: 3
• Alternative CAS-Nummer: 825-60-5
• Molekulargewicht: 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
    • Klasse Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water.
• Empfindlichkeit: Hygroscopic
• Schmelzpunkt (°C): 115-125℃
• Molekulargewicht: 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

XLogP3

Häufig gestellte Fragen

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by AT. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5333-86-8, the molecular formula is C9H12ClNO, and the molecular weight is 185.65 g/mol. InChIKey MODZVIMSNXSQIH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.