2-(3-bromophenyl)-N'-hydroxyethanimidamide

• ChemBase ID: 272551
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: C(=N\O)(/Cc1cc(Br)ccc1)\N
• Canonical SMILES: O/N=C(/Cc1cccc(c1)Br)\N
• InChI: InChI=1S/C8H9BrN2O/c9-7-3-1-2-6(4-7)5-8(10)11-12/h1-4,12H,5H2,(H2,10,11)
• InChIKey: XCQACIIZCQFPRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-N'-hydroxyethanimidamide
• IUPAC Traditional name: 2-(3-bromophenyl)-N'-hydroxyethanimidamide
• Synonyms: 2-(3-bromophenyl)-N'-hydroxyethanimidamide

Database IDs

• MDL Number: MFCD09816907
• PubChem SID: 164328461
• PubChem CID: 20117338

CALCULATED PROPERTIES

• Acid pKa: 10.652674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4154145
• LogD (pH = 7.4): 1.6351833
• Log P: 1.6394506
• Molar Refractivity: 50.7544 cm^3
• Polarizability: 19.407959 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.22

Product Information

• Purity: 95%