4-ethoxybenzohydrazide

• ChemBase ID: 7951
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1c(ccc(c1)C(=O)NN)OCC
• Canonical SMILES: CCOc1ccc(cc1)C(=O)NN
• InChI: InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)9(12)11-10/h3-6H,2,10H2,1H3,(H,11,12)
• InChIKey: STTILZBQLOSDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxybenzohydrazide
• IUPAC Traditional name: 4-ethoxybenzohydrazide
• Synonyms: 4-Ethoxybenzhydrazide; 4-Ethoxybenzhydrazide; 4-ethoxybenzohydrazide; 4-乙氧基苯酰肼

Database IDs

• CAS Number: 58586-81-5
• MDL Number: MFCD00017074
• Beilstein Number: 2642900
• PubChem SID: 160971258
• PubChem CID: 143561

CALCULATED PROPERTIES

• Acid pKa: 14.508118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.72559935
• LogD (pH = 7.4): 0.72653514
• Log P: 0.7265471
• Molar Refractivity: 50.8323 cm^3
• Polarizability: 18.950975 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-127°C; 125 - 127°C; 126-128°C
• Hydrophobicity(logP): 0.961

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 98%; 98+%