(Z)-N'-hydroxy-3-methoxybenzene-1-carboximidamide

• ChemBase ID: 54201
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(cccc(c1)OC)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1cccc(c1)OC)\N
• InChI: InChI=1S/C8H10N2O2/c1-12-7-4-2-3-6(5-7)8(9)10-11/h2-5,11H,1H3,(H2,9,10)
• InChIKey: CEHMGZTZNNEADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-3-methoxybenzene-1-carboximidamide; N'-hydroxy-3-methoxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-3-methoxybenzene-1-carboximidamide; N'-hydroxy-3-methoxybenzenecarboximidamide
• Synonyms: 3-Methoxybenzamidoxime; 3-Methoxybenzamidoxime; N'-hydroxy-3-methoxybenzene-1-carboximidamide

Database IDs

• CAS Number: 73647-50-4
• MDL Number: MFCD05663194; MFCD07161438
• PubChem SID: 162058964
• PubChem CID: 9652366

CALCULATED PROPERTIES

• Acid pKa: 9.417286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6684819
• LogD (pH = 7.4): 0.72747445
• Log P: 0.7328613
• Molar Refractivity: 45.5434 cm^3
• Polarizability: 17.237051 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C; 104-108 °C
• Hydrophobicity(logP): 0.943

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H10N2O2

DETAILS

Sigma Aldrich - 733571

Packaging
1 g in glass bottle