3,4-difluorobenzene-1-carboximidamide hydrochloride

• ChemBase ID: 51174
• Molecular Formular: C7H7ClF2N2
• Molecular Mass: 192.5936864
• Monoisotopic Mass: 192.02658235
• SMILES: C(=N)(c1cc(c(cc1)F)F)N.Cl
• Canonical SMILES: NC(=N)c1ccc(c(c1)F)F.Cl
• InChI: InChI=1S/C7H6F2N2.ClH/c8-5-2-1-4(7(10)11)3-6(5)9;/h1-3H,(H3,10,11);1H
• InChIKey: WIFHYQZBCRLTBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluorobenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3,4-difluorobenzenecarboximidamide hydrochloride
• Synonyms: 3,4-Difluoro-benzamidine hydrochloride

Database IDs

• CAS Number: 107392-33-6
• MDL Number: MFCD04114434
• PubChem SID: 162055937
• PubChem CID: 19807851

CALCULATED PROPERTIES

• Molar Refractivity: 48.1633 cm^3
• Polarizability: 13.469772 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2359347
• LogD (pH = 7.4): -1.2052348
• Log P: 1.1791182

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%