N'-(2-chloroacetyl)-2-fluorobenzohydrazide

• ChemBase ID: 233376
• Molecular Formular: C9H8ClFN2O2
• Molecular Mass: 230.6234232
• Monoisotopic Mass: 230.02583341
• SMILES: c1(C(=O)NNC(=O)CCl)c(F)cccc1
• Canonical SMILES: ClCC(=O)NNC(=O)c1ccccc1F
• InChI: InChI=1S/C9H8ClFN2O2/c10-5-8(14)12-13-9(15)6-3-1-2-4-7(6)11/h1-4H,5H2,(H,12,14)(H,13,15)
• InChIKey: WJGVMMSTCHLMPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloroacetyl)-2-fluorobenzohydrazide
• IUPAC Traditional name: N'-(2-chloroacetyl)-2-fluorobenzohydrazide
• Synonyms: N'-(chloroacetyl)-2-fluorobenzohydrazide

Database IDs

• MDL Number: MFCD05262931
• PubChem SID: 164289286
• PubChem CID: 2106892

CALCULATED PROPERTIES

• Acid pKa: 6.8707914
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8984767
• LogD (pH = 7.4): 0.41445625
• Log P: 0.9144825
• Molar Refractivity: 52.9719 cm^3
• Polarizability: 19.759413 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.859

Product Information

• Purity: 95%