ethyl 4-chlorobenzene-1-carboximidate hydrochloride

• ChemBase ID: 164127
• Molecular Formular: C9H11Cl2NO
• Molecular Mass: 220.09574
• Monoisotopic Mass: 219.02176934
• SMILES: c1cc(ccc1C(=N)OCC)Cl.Cl
• Canonical SMILES: CCOC(=N)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C9H10ClNO.ClH/c1-2-12-9(11)7-3-5-8(10)6-4-7;/h3-6,11H,2H2,1H3;1H
• InChIKey: LMVAXOJOCSZBFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chlorobenzene-1-carboximidate hydrochloride
• IUPAC Traditional name: ethyl 4-chlorobenzenecarboximidate hydrochloride
• Synonyms: Ethyl 4-Chlorobenzimidate Hydrochloride; Ethyl p-Chlorobenzimidate Hydrochloride; 4-Chloro-benzenecarboximidic Acid Ethyl Ether Hydrochloride; 4-Chlorobenzimidoyl Ethyl Ether Hydrochloride

Database IDs

• CAS Number: 40546-41-6
• PubChem SID: 162258262
• PubChem CID: 12282158

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3046758
• LogD (pH = 7.4): 2.9005387
• Log P: 2.9171703
• Molar Refractivity: 60.3776 cm^3
• Polarizability: 19.122028 Å^3
• Polar Surface Area: 33.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer