3-ethoxybenzohydrazide

• ChemBase ID: 7950
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(c1cc(OCC)ccc1)NN
• Canonical SMILES: CCOc1cccc(c1)C(=O)NN
• InChI: InChI=1S/C9H12N2O2/c1-2-13-8-5-3-4-7(6-8)9(12)11-10/h3-6H,2,10H2,1H3,(H,11,12)
• InChIKey: ROKJUCOMVRXSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxybenzohydrazide
• IUPAC Traditional name: 3-ethoxybenzohydrazide
• Synonyms: 3-Ethoxybenzhydrazide; 3-Ethoxybenzhydrazide; 3-乙氧基苯酰肼

Database IDs

• CAS Number: 27830-16-6
• MDL Number: MFCD00017063
• Beilstein Number: 2577763
• PubChem SID: 160971257
• PubChem CID: 141381

CALCULATED PROPERTIES

• Acid pKa: 14.041176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7256971
• LogD (pH = 7.4): 0.72653633
• Log P: 0.7265471
• Molar Refractivity: 50.8323 cm^3
• Polarizability: 18.951563 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103°C; 101-104°C

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: 98%