N'-(2-chloropropanoyl)benzohydrazide

• ChemBase ID: 249392
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: C(=O)(NNC(=O)c1ccccc1)C(Cl)C
• Canonical SMILES: CC(C(=O)NNC(=O)c1ccccc1)Cl
• InChI: InChI=1S/C10H11ClN2O2/c1-7(11)9(14)12-13-10(15)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,14)(H,13,15)
• InChIKey: YRXSIGFCYFVJPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloropropanoyl)benzohydrazide
• IUPAC Traditional name: N'-(2-chloropropanoyl)benzohydrazide
• Synonyms: N'-(2-chloropropanoyl)benzohydrazide

Database IDs

• MDL Number: MFCD06655769
• PubChem SID: 164305302
• PubChem CID: 4962342

CALCULATED PROPERTIES

• Acid pKa: 7.8316617
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3387566
• LogD (pH = 7.4): 1.2217417
• Log P: 1.3405448
• Molar Refractivity: 57.2494 cm^3
• Polarizability: 21.781597 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.453

Product Information

• Purity: 95%