(Z)-4-bromo-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 41962
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: C(=N\O)(/c1ccc(cc1)Br)\N
• Canonical SMILES: O/N=C(/c1ccc(cc1)Br)\N
• InChI: InChI=1S/C7H7BrN2O/c8-6-3-1-5(2-4-6)7(9)10-11/h1-4,11H,(H2,9,10)
• InChIKey: KCHIZOZPSSURRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-4-bromo-N'-hydroxybenzene-1-carboximidamide; 4-bromo-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-4-bromo-N'-hydroxybenzene-1-carboximidamide; 4-bromo-N'-hydroxybenzenecarboximidamide
• Synonyms: 4-Bromo-N'-hydroxybenzenecarboximidamide; 4-Bromo-N'-hydroxybenzenecarboximidamide; 4-Bromo-N'-hydroxybenzamidine; 4-Bromobenzamidoxime

Database IDs

• CAS Number: 69113-23-1; 19227-14-6
• MDL Number: MFCD00019951
• PubChem SID: 162046725
• PubChem CID: 9581551

CALCULATED PROPERTIES

• Acid pKa: 8.957568
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5558494
• LogD (pH = 7.4): 1.6441853
• Log P: 1.6592852
• Molar Refractivity: 46.703 cm^3
• Polarizability: 17.588602 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C
• Partition Coefficient: 2.263

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95+%