(E)-N-{1-[5-(3-bromophenyl)thiophen-2-yl]ethylidene}hydroxylamine

• ChemBase ID: 258857
• Molecular Formular: C12H10BrNOS
• Molecular Mass: 296.1829
• Monoisotopic Mass: 294.96664695
• SMILES: s1c(ccc1c1cc(Br)ccc1)/C(=N/O)/C
• Canonical SMILES: O/N=C(/c1ccc(s1)c1cccc(c1)Br)\C
• InChI: InChI=1S/C12H10BrNOS/c1-8(14-15)11-5-6-12(16-11)9-3-2-4-10(13)7-9/h2-7,15H,1H3/b14-8+
• InChIKey: CDOPOEQLJGROKQ-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{1-[5-(3-bromophenyl)thiophen-2-yl]ethylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{1-[5-(3-bromophenyl)thiophen-2-yl]ethylidene}hydroxylamine
• Synonyms: (E)-N-{1-[5-(3-bromophenyl)thiophen-2-yl]ethylidene}hydroxylamine

Database IDs

• MDL Number: MFCD11857879
• PubChem SID: 164314767
• PubChem CID: 43810811

CALCULATED PROPERTIES

• Acid pKa: 9.119785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.86582
• LogD (pH = 7.4): 3.8577704
• Log P: 3.8659387
• Molar Refractivity: 69.7155 cm^3
• Polarizability: 27.742334 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 4.943

Product Information

• Purity: 95%