4-bromobenzene-1-carboximidamide hydrochloride

• ChemBase ID: 90134
• Molecular Formular: C7H8BrClN2
• Molecular Mass: 235.50882
• Monoisotopic Mass: 233.95593795
• SMILES: N=C(c1ccc(cc1)Br)N.Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)Br.Cl
• InChI: InChI=1S/C7H7BrN2.ClH/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,(H3,9,10);1H
• InChIKey: IMTHEBSPHHMJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-bromobenzenecarboximidamide hydrochloride
• Synonyms: 4-Bromobenzenecarboximidamide hydrochloride; 4-Bromobenzimidamide hydrochloride; 4-Bromobenzamidine hydrochloride; 4-bromobenzene-1-carboximidamide hydrochloride

Database IDs

• CAS Number: 55368-42-8; 22265-36-7
• MDL Number: MFCD00464967
• PubChem SID: 162076989
• PubChem CID: 12207714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.752848
• LogD (pH = 7.4): -0.7417127
• Log P: 1.6624669
• Molar Refractivity: 55.3533 cm^3
• Polarizability: 16.821556 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): 1.662

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%