4-ethylbenzohydrazide

• ChemBase ID: 87037
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: O=C(c1ccc(cc1)CC)NN
• Canonical SMILES: CCc1ccc(cc1)C(=O)NN
• InChI: InChI=1S/C9H12N2O/c1-2-7-3-5-8(6-4-7)9(12)11-10/h3-6H,2,10H2,1H3,(H,11,12)
• InChIKey: CBPNMGZKCDVJAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylbenzohydrazide
• IUPAC Traditional name: 4-ethylbenzohydrazide
• Synonyms: 4-Ethylbenzene-1-carbohydrazide; 4-Ethylbenzoic acid hydrazide; 4-ethylbenzohydrazide; 4-ethylbenzene-1-carbohydrazide

Database IDs

• CAS Number: 64328-55-8
• MDL Number: MFCD00221478
• PubChem SID: 162074153
• PubChem CID: 314640

CALCULATED PROPERTIES

• Acid pKa: 14.65796
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4844657
• LogD (pH = 7.4): 1.4853886
• Log P: 1.4854004
• Molar Refractivity: 49.2627 cm^3
• Polarizability: 18.187544 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-87°C
• Hydrophobicity(logP): 1.293

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%