N,N-diethyl-4-[(1E)-(hydroxyimino)methyl]aniline

• ChemBase ID: 250925
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: c1(N(CC)CC)ccc(/C=N/O)cc1
• Canonical SMILES: O/N=C/c1ccc(cc1)N(CC)CC
• InChI: InChI=1S/C11H16N2O/c1-3-13(4-2)11-7-5-10(6-8-11)9-12-14/h5-9,14H,3-4H2,1-2H3/b12-9+
• InChIKey: DHNWBEYWLRLFHM-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-[(1E)-(hydroxyimino)methyl]aniline
• IUPAC Traditional name: N,N-diethyl-4-[(1E)-(hydroxyimino)methyl]aniline
• Synonyms: 4-Diethylaminobenzaldehyde oxime; 4-Diethylaminobenzaldoxime; 4-(diethylamino)benzaldehyde oxime; 4-二乙基氨基苯甲醛肟

Database IDs

• CAS Number: 54376-65-7
• MDL Number: MFCD00051801
• Beilstein Number: 2722071
• PubChem SID: 164306835
• PubChem CID: 6876690

CALCULATED PROPERTIES

• Acid pKa: 9.747848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.424359
• LogD (pH = 7.4): 2.5133991
• Log P: 2.5168877
• Molar Refractivity: 60.3895 cm^3
• Polarizability: 22.081766 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C; 94-97°C
• Hydrophobicity(logP): 2.988

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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%