5-(2-chlorophenoxymethyl)furan-2-carbohydrazide

• ChemBase ID: 27162
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: c1(C(=O)NN)oc(cc1)COc1c(Cl)cccc1
• Canonical SMILES: NNC(=O)c1ccc(o1)COc1ccccc1Cl
• InChI: InChI=1S/C12H11ClN2O3/c13-9-3-1-2-4-10(9)17-7-8-5-6-11(18-8)12(16)15-14/h1-6H,7,14H2,(H,15,16)
• InChIKey: KEWPVTDSROGNFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenoxymethyl)furan-2-carbohydrazide
• IUPAC Traditional name: 5-(2-chlorophenoxymethyl)furan-2-carbohydrazide
• Synonyms: 5-[(2-Chlorophenoxy)methyl]-2-furohydrazide

Database IDs

• MDL Number: MFCD02054806
• PubChem SID: 160990469
• PubChem CID: 717004

CALCULATED PROPERTIES

• Acid pKa: 11.89641
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6780231
• LogD (pH = 7.4): 1.6784863
• Log P: 1.6785047
• Molar Refractivity: 67.7695 cm^3
• Polarizability: 25.528547 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false