N-[(4E)-4,5,6,7-tetrahydro-1-benzofuran-4-ylidene]hydroxylamine

• ChemBase ID: 806515
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: o1ccc2/C(=N/O)/CCCc12
• Canonical SMILES: O/N=C/1\CCCc2c1cco2
• InChI: InChI=1S/C8H9NO2/c10-9-7-2-1-3-8-6(7)4-5-11-8/h4-5,10H,1-3H2/b9-7+
• InChIKey: XLJSELFTFQSTNL-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4E)-4,5,6,7-tetrahydro-1-benzofuran-4-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(4E)-6,7-dihydro-5H-1-benzofuran-4-ylidene]hydroxylamine
• Synonyms: (E)-6,7-DIHYDROBENZOFURAN-4(5H)-ONE OXIME

Database IDs

• CAS Number: 180339-32-6

CALCULATED PROPERTIES

• Acid pKa: 9.226315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1948544
• LogD (pH = 7.4): 1.1885397
• Log P: 1.1949437
• Molar Refractivity: 40.6933 cm^3
• Polarizability: 15.187265 Å^3
• Polar Surface Area: 45.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%