ethyl 3-chloropropanecarboximidate hydrochloride

• ChemBase ID: 33093
• Molecular Formular: C5H11Cl2NO
• Molecular Mass: 172.05294
• Monoisotopic Mass: 171.02176934
• SMILES: C(=N)(CCCl)OCC.Cl
• Canonical SMILES: ClCCC(=N)OCC.Cl
• InChI: InChI=1S/C5H10ClNO.ClH/c1-2-8-5(7)3-4-6;/h7H,2-4H2,1H3;1H
• InChIKey: YPINVLPNTQCTHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloropropanecarboximidate hydrochloride
• IUPAC Traditional name: ethyl 3-chloropropanecarboximidate hydrochloride
• Synonyms: Ethyl 3-chloropropanimidoate hydrochloride

Database IDs

• MDL Number: MFCD11696357
• PubChem SID: 160996400
• PubChem CID: 12494904

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2702331
• LogD (pH = 7.4): 1.0078056
• Log P: 1.0333077
• Molar Refractivity: 44.3549 cm^3
• Polarizability: 13.221215 Å^3
• Polar Surface Area: 33.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false