(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydroxylamine

• ChemBase ID: 294828
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: O/N=C/c1ccc2OCCOc2c1
• Canonical SMILES: O/N=C/c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H9NO3/c11-10-6-7-1-2-8-9(5-7)13-4-3-12-8/h1-2,5-6,11H,3-4H2/b10-6+
• InChIKey: MQTBKHWWMQAHAF-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydroxylamine
• Synonyms: 2,3-Dihydrobenzo[b][1,4]dioxine-6-carbaldehyde oxime

Database IDs

• CAS Number: 31127-39-6
• PubChem SID: 180680359
• PubChem CID: 5382382

CALCULATED PROPERTIES

• Molar Refractivity: 47.4211 cm^3
• Polarizability: 17.910837 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.06544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2070013
• LogD (pH = 7.4): 1.1237618
• Log P: 1.2083604

PROPERTIES

Product Information

• Purity: 95+%