3-bromo-4-fluorobenzene-1-carboximidamide hydrochloride

• ChemBase ID: 812899
• Molecular Formular: C7H7BrClFN2
• Molecular Mass: 253.4992832
• Monoisotopic Mass: 251.94651613
• SMILES: Cl.c1(cc(c(cc1)F)Br)C(=N)N
• Canonical SMILES: NC(=N)c1ccc(c(c1)Br)F.Cl
• InChI: InChI=1S/C7H6BrFN2.ClH/c8-5-3-4(7(10)11)1-2-6(5)9;/h1-3H,(H3,10,11);1H
• InChIKey: JUBGLWYEKFVADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-fluorobenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3-bromo-4-fluorobenzenecarboximidamide hydrochloride
• Synonyms: 3-BROMO-4-FLUORO-BENZAMIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 929884-81-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.61007184
• LogD (pH = 7.4): -0.5932985
• Log P: 1.8051689
• Molar Refractivity: 55.5697 cm^3
• Polarizability: 16.675175 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%