2-phenoxyethanimidamide hydrochloride

• ChemBase ID: 86626
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: N=C(COc1ccccc1)N.Cl
• Canonical SMILES: NC(=N)COc1ccccc1.Cl
• InChI: InChI=1S/C8H10N2O.ClH/c9-8(10)6-11-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H
• InChIKey: ZLZLLGGMCNVVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxyethanimidamide hydrochloride
• IUPAC Traditional name: 2-phenoxyethanimidamide hydrochloride
• Synonyms: 2-phenoxyethanimidamide hydrochloride dihydrate; 2-Phenoxyethanimidamide hydrochloride

Database IDs

• CAS Number: 67386-38-3
• MDL Number: MFCD06659092; MFCD00173806
• PubChem SID: 162073742
• PubChem CID: 2745912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8514518
• LogD (pH = 7.4): -1.4809562
• Log P: 0.55644345
• Molar Refractivity: 53.0221 cm^3
• Polarizability: 16.548054 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.481

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%