3,5-difluorobenzene-1-carboximidamide hydrochloride

• ChemBase ID: 51803
• Molecular Formular: C7H7ClF2N2
• Molecular Mass: 192.5936864
• Monoisotopic Mass: 192.02658235
• SMILES: c1(C(=N)N)cc(cc(c1)F)F.Cl
• Canonical SMILES: NC(=N)c1cc(F)cc(c1)F.Cl
• InChI: InChI=1S/C7H6F2N2.ClH/c8-5-1-4(7(10)11)2-6(9)3-5;/h1-3H,(H3,10,11);1H
• InChIKey: QCCACCYICHJVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluorobenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3,5-difluorobenzenecarboximidamide hydrochloride
• Synonyms: 3,5-Difluorobenzene-1-carboximidamide hydrochloride; 3,5-DIFLUORO-BENZAMIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 144797-68-2
• MDL Number: MFCD04114449
• PubChem SID: 162056566
• PubChem CID: 14590722

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2343078
• LogD (pH = 7.4): -1.0989386
• Log P: 1.1791182
• Molar Refractivity: 48.1633 cm^3
• Polarizability: 13.472373 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%