N-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethylidene]hydroxylamine

• ChemBase ID: 79985
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: O1c2ccc(cc2CC1C)/C(=N/O)/C
• Canonical SMILES: O/N=C(/c1ccc2c(c1)CC(O2)C)\C
• InChI: InChI=1S/C11H13NO2/c1-7-5-10-6-9(8(2)12-13)3-4-11(10)14-7/h3-4,6-7,13H,5H2,1-2H3
• InChIKey: HAZVRAJCAJJYKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethylidene]hydroxylamine; (E)-N-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: N-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethylidene]hydroxylamine; (E)-N-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethylidene]hydroxylamine
• Synonyms: 1-(2-methyl-2,3-dihydrobenzo[b]furan-5-yl)ethan-1-one oxime

Database IDs

• CAS Number: 175136-43-3
• MDL Number: MFCD00673157
• PubChem SID: 162044748
• PubChem CID: 9582125

CALCULATED PROPERTIES

• Acid pKa: 9.030813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8384963
• LogD (pH = 7.4): 1.8291008
• Log P: 1.8391653
• Molar Refractivity: 54.4741 cm^3
• Polarizability: 20.807014 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%