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

• ChemBase ID: 265730
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1(cc2c(OCC2)cc1)/C(=N\O)/C
• Canonical SMILES: O/N=C(\c1ccc2c(c1)CCO2)/C
• InChI: InChI=1S/C10H11NO2/c1-7(11-12)8-2-3-10-9(6-8)4-5-13-10/h2-3,6,12H,4-5H2,1H3/b11-7-
• InChIKey: RAEPYEDOZKENTI-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: (Z)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylidene]hydroxylamine
• Synonyms: (Z)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylidene]hydroxylamine

Database IDs

• MDL Number: MFCD00113321
• PubChem SID: 164321640
• PubChem CID: 5715871

CALCULATED PROPERTIES

• Acid pKa: 8.952477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4220017
• LogD (pH = 7.4): 1.4105806
• Log P: 1.4225904
• Molar Refractivity: 50.0553 cm^3
• Polarizability: 18.967508 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.445

Product Information

• Purity: 95%