2-(4-cyanophenoxy)acetohydrazide

• ChemBase ID: 230478
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: N#Cc1ccc(OCC(=O)NN)cc1
• Canonical SMILES: NNC(=O)COc1ccc(cc1)C#N
• InChI: InChI=1S/C9H9N3O2/c10-5-7-1-3-8(4-2-7)14-6-9(13)12-11/h1-4H,6,11H2,(H,12,13)
• InChIKey: FTDADGZSZWFRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyanophenoxy)acetohydrazide
• IUPAC Traditional name: 2-(4-cyanophenoxy)acetohydrazide
• Synonyms: (4-Cyano-phenoxy)-acetic acid hydrazide

Database IDs

• MDL Number: MFCD03150419
• PubChem SID: 164286388
• PubChem CID: 2385049

CALCULATED PROPERTIES

• Acid pKa: 11.181067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.04481535
• LogD (pH = 7.4): 0.046152465
• Log P: 0.04623574
• Molar Refractivity: 50.6337 cm^3
• Polarizability: 19.177397 Å^3
• Polar Surface Area: 88.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): -0.033

Product Information

• Purity: 95%