(E)-N-[(2,4-dimethoxyphenyl)methylidene]hydroxylamine

• ChemBase ID: 302166
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: COc1ccc(c(c1)OC)/C=N/O
• Canonical SMILES: O/N=C/c1ccc(cc1OC)OC
• InChI: InChI=1S/C9H11NO3/c1-12-8-4-3-7(6-10-11)9(5-8)13-2/h3-6,11H,1-2H3/b10-6+
• InChIKey: SFDRVCQSVTYHLU-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(2,4-dimethoxyphenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(2,4-dimethoxyphenyl)methylidene]hydroxylamine
• Synonyms: 2,4-Dimethoxybenzaldehyde oxime; 2,4-Dimethoxybenzaldoxime; 2,4-二甲氧基苯甲醛肟

Database IDs

• CAS Number: 31874-34-7
• MDL Number: MFCD00082783
• Beilstein Number: 3198474

CALCULATED PROPERTIES

• Acid pKa: 7.687007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3769478
• LogD (pH = 7.4): 1.2000097
• Log P: 1.3798854
• Molar Refractivity: 49.3901 cm^3
• Polarizability: 18.628506 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%