2-(4-fluorophenoxy)ethanimidamide hydrochloride

• ChemBase ID: 42063
• Molecular Formular: C8H10ClFN2O
• Molecular Mass: 204.6292032
• Monoisotopic Mass: 204.04656885
• SMILES: C(=N)(N)COc1ccc(F)cc1.Cl
• Canonical SMILES: NC(=N)COc1ccc(cc1)F.Cl
• InChI: InChI=1S/C8H9FN2O.ClH/c9-6-1-3-7(4-2-6)12-5-8(10)11;/h1-4H,5H2,(H3,10,11);1H
• InChIKey: GVELHLWKCQWEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxy)ethanimidamide hydrochloride
• IUPAC Traditional name: 2-(4-fluorophenoxy)ethanimidamide hydrochloride
• Synonyms: 2-(4-Fluorophenoxy)ethanimidamide hydrochloride; 2-(4-Fluorophenoxy)acetamidine hydrochloride

Database IDs

• CAS Number: 318951-78-9
• MDL Number: MFCD01114620
• PubChem SID: 162046826
• PubChem CID: 24213738

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7087498
• LogD (pH = 7.4): -1.3382539
• Log P: 0.6991454
• Molar Refractivity: 53.2385 cm^3
• Polarizability: 16.251453 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 159 °C; 156-159°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%