4-fluorobenzene-1-carboximidamide hydrochloride

• ChemBase ID: 54150
• Molecular Formular: C7H8ClFN2
• Molecular Mass: 174.6032232
• Monoisotopic Mass: 174.03600417
• SMILES: c1(ccc(cc1)F)C(=N)N.Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C7H7FN2.ClH/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,(H3,9,10);1H
• InChIKey: JQDATBKJKUWNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-fluorobenzenecarboximidamide hydrochloride
• Synonyms: 4-Fluorobenzamidine hydrochloride; 4-fluorobenzene-1-carboximidamide hydrochloride; 4-Fluoro-benzamidine hydrochloride

Database IDs

• CAS Number: 456-14-4; 2339-59-5
• MDL Number: MFCD04114421
• PubChem SID: 162058913
• PubChem CID: 12456160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3789363
• LogD (pH = 7.4): -1.3706815
• Log P: 1.0364162
• Molar Refractivity: 47.9469 cm^3
• Polarizability: 13.690834 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 0.942

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95%+; 98%