2-(2-cyanophenoxy)acetohydrazide

• ChemBase ID: 55989
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: N#Cc1c(OCC(=O)NN)cccc1
• Canonical SMILES: NNC(=O)COc1ccccc1C#N
• InChI: InChI=1S/C9H9N3O2/c10-5-7-3-1-2-4-8(7)14-6-9(13)12-11/h1-4H,6,11H2,(H,12,13)
• InChIKey: HIANUIPKYSYZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 347912-40-7
• MDL Number: MFCD00994328
• PubChem SID: 162060752
• PubChem CID: 552149

CALCULATED PROPERTIES

• Acid pKa: 11.193258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.04481542
• LogD (pH = 7.4): 0.04615427
• Log P: 0.04623574
• Molar Refractivity: 50.6337 cm^3
• Polarizability: 19.180183 Å^3
• Polar Surface Area: 88.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): -0.033

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%