3-fluorobenzene-1-carboximidamide hydrochloride

• ChemBase ID: 270574
• Molecular Formular: C7H8ClFN2
• Molecular Mass: 174.6032232
• Monoisotopic Mass: 174.03600417
• SMILES: C(=N)(c1cc(F)ccc1)N.Cl
• Canonical SMILES: Fc1cccc(c1)C(=N)N.Cl
• InChI: InChI=1S/C7H7FN2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,(H3,9,10);1H
• InChIKey: KISQHILAOJSVET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorobenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3-fluorobenzenecarboximidamide hydrochloride
• Synonyms: 3-fluorobenzene-1-carboximidamide hydrochloride; 3-Fluoro-benzamidine hydrochloride

Database IDs

• CAS Number: 75207-72-6
• MDL Number: MFCD04114433
• PubChem SID: 164326484
• PubChem CID: 12456159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3785703
• LogD (pH = 7.4): -1.3430531
• Log P: 1.0364162
• Molar Refractivity: 47.9469 cm^3
• Polarizability: 13.691461 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.942

Product Information

• Purity: 95%; 97%