2,4-difluorobenzene-1-carboximidamide hydrochloride

• ChemBase ID: 54063
• Molecular Formular: C7H7ClF2N2
• Molecular Mass: 192.5936864
• Monoisotopic Mass: 192.02658235
• SMILES: c1c(ccc(c1F)C(=N)N)F.Cl
• Canonical SMILES: Fc1ccc(c(c1)F)C(=N)N.Cl
• InChI: InChI=1S/C7H6F2N2.ClH/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3H,(H3,10,11);1H
• InChIKey: WKFTUPMWPSKTKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluorobenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 2,4-difluorobenzenecarboximidamide hydrochloride
• Synonyms: 2,4-Difluoro-benzamidine hydrochloride

Database IDs

• CAS Number: 885957-21-1
• MDL Number: MFCD04114445
• PubChem SID: 162058826
• PubChem CID: 20080931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2256715
• LogD (pH = 7.4): -0.7649319
• Log P: 1.1791182
• Molar Refractivity: 48.1633 cm^3
• Polarizability: 13.47328 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%