N'-(2-chloroacetyl)-2-hydroxybenzohydrazide

• ChemBase ID: 14383
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: c1(C(=O)NNC(=O)CCl)c(cccc1)O
• Canonical SMILES: ClCC(=O)NNC(=O)c1ccccc1O
• InChI: InChI=1S/C9H9ClN2O3/c10-5-8(14)11-12-9(15)6-3-1-2-4-7(6)13/h1-4,13H,5H2,(H,11,14)(H,12,15)
• InChIKey: ZVIAMOPKVYHXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloroacetyl)-2-hydroxybenzohydrazide
• IUPAC Traditional name: N'-(2-chloroacetyl)-2-hydroxybenzohydrazide
• Synonyms: 2-Hydroxy-benzoic acid N'-(2-chloro-acetyl)-hydrazide

Database IDs

• MDL Number: MFCD02317486
• PubChem SID: 160977690
• PubChem CID: 1133299

CALCULATED PROPERTIES

• Acid pKa: 7.4178925
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1134776
• LogD (pH = 7.4): 0.8492686
• Log P: 1.1182152
• Molar Refractivity: 54.7364 cm^3
• Polarizability: 20.62863 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false