(E)-4-ethyl-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 250405
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=N\O)(\c1ccc(cc1)CC)/N
• Canonical SMILES: CCc1ccc(cc1)/C(=N\O)/N
• InChI: InChI=1S/C9H12N2O/c1-2-7-3-5-8(6-4-7)9(10)11-12/h3-6,12H,2H2,1H3,(H2,10,11)
• InChIKey: RSGJHKJTRAXLPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-4-ethyl-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (E)-4-ethyl-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 4-ethyl-N'-hydroxybenzenecarboximidamide; 4-Ethylbenzamidoxime; 4-乙基苄胺肟

Database IDs

• MDL Number: MFCD07346332; MFCD07366399
• PubChem SID: 164306315
• PubChem CID: 8005700

CALCULATED PROPERTIES

• Acid pKa: 10.341033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6283411
• LogD (pH = 7.4): 1.8442397
• Log P: 1.8485227
• Molar Refractivity: 48.7224 cm^3
• Polarizability: 18.312075 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 2.052

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%