2-(4-bromophenyl)ethanimidamide hydrochloride

• ChemBase ID: 243690
• Molecular Formular: C8H10BrClN2
• Molecular Mass: 249.5354
• Monoisotopic Mass: 247.97158801
• SMILES: C(=N)(Cc1ccc(Br)cc1)N.Cl
• Canonical SMILES: NC(=N)Cc1ccc(cc1)Br.Cl
• InChI: InChI=1S/C8H9BrN2.ClH/c9-7-3-1-6(2-4-7)5-8(10)11;/h1-4H,5H2,(H3,10,11);1H
• InChIKey: WJPKYOOURIMUTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)ethanimidamide hydrochloride
• IUPAC Traditional name: 2-(4-bromophenyl)ethanimidamide hydrochloride
• Synonyms: 2-(4-bromophenyl)ethanimidamide hydrochloride

Database IDs

• CAS Number: 59104-21-1
• MDL Number: MFCD08752289
• PubChem SID: 164299600
• PubChem CID: 21499748

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.77280736
• LogD (pH = 7.4): -0.7713106
• Log P: 1.6426322
• Molar Refractivity: 59.4047 cm^3
• Polarizability: 18.645756 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.367

Product Information

• Purity: 95%; 98%